___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node495.cluster Date: Mon Jan 10 21:38:57 2022 Arch: x86_64 Pid: 6311 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2762192.616910 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.62 MiB Calculator: 227.55 MiB Density: 6.15 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.11 MiB Arrays psit_nG: 144.49 MiB Eigensolver: 74.54 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 411 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 411 bands from LCAO basis set O O Ru O O OTi O Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197777 -0.004895 20.137222 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001052 -0.007065 23.418637 ( 0.0000, 0.0000, 0.0000) 9 O 3.197519 -0.004302 22.793475 ( 0.0000, 0.0000, 0.0000) 10 O 1.246933 1.537593 21.424938 ( 0.0000, 0.0000, 0.0000) 11 O 5.148392 1.537743 21.425612 ( 0.0000, 0.0000, 0.0000) 12 O -0.001488 -0.005052 25.733787 ( 0.0000, 0.0000, 0.0000) 13 O 4.411397 1.628436 24.762644 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197721 3.079713 20.155953 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000667 3.020998 23.402531 ( 0.0000, 0.0000, 0.0000) 23 O 3.198077 3.107770 22.637249 ( 0.0000, 0.0000, 0.0000) 24 O 1.244643 4.656108 21.423012 ( 0.0000, 0.0000, 0.0000) 25 O 5.150819 4.655915 21.423829 ( 0.0000, 0.0000, 0.0000) 26 O -0.002985 3.092073 26.014815 ( 0.0000, 0.0000, 0.0000) 27 O 4.413949 4.650672 24.772975 ( 0.0000, 0.0000, 0.0000) 28 O 1.973038 4.649378 24.763459 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197960 6.237989 20.155899 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000212 6.284212 23.409708 ( 0.0000, 0.0000, 0.0000) 38 O 3.199896 6.206033 22.640797 ( 0.0000, 0.0000, 0.0000) 39 O 1.247632 7.776760 21.423693 ( 0.0000, 0.0000, 0.0000) 40 O 5.147751 7.777046 21.423549 ( 0.0000, 0.0000, 0.0000) 41 O -0.001008 6.216342 26.020446 ( 0.0000, 0.0000, 0.0000) 42 O 4.409176 7.677747 24.771744 ( 0.0000, 0.0000, 0.0000) 43 O 1.984999 7.677545 24.772684 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000183 -0.005984 21.465547 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197741 1.488934 21.406019 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196808 -0.014757 24.891343 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001371 1.581088 24.737091 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000040 3.091920 21.463219 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197920 4.658196 21.333704 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000019 6.223340 21.465101 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197865 7.823946 21.404245 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000798 7.730484 24.742367 ( 0.0000, 0.0000, 0.0000) 68 O 3.199490 0.013540 26.587544 ( 0.0000, 0.0000, 0.0000) 69 O 1.981506 1.624836 24.761617 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197400 6.163764 24.454462 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195660 3.124384 24.452663 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001221 4.657924 25.081837 ( 0.0000, 0.0000, 0.0000) 73 O 3.199490 3.013540 26.587544 ( 0.0000, 0.0000, 0.0000) 74 O 3.199490 6.013540 26.587544 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:40:55 +0.47 +inf -740.989668 3 1 iter: 2 21:41:51 +2.33 -0.97 -3067.143182 35 1 iter: 3 21:42:48 +1.05 -0.51 -389.782220 36 1 iter: 4 21:43:44 +1.34 -1.01 -428.571109 36 1 iter: 5 21:44:40 +1.27 -1.13 -488.903461 34 1 iter: 6 21:45:35 +1.11 -1.16 -526.110899 34 1 iter: 7 21:46:31 +1.52 -1.19 -699.958514 37 1 iter: 8 21:47:27 +1.10 -0.99 -550.132583 36 1 iter: 9 21:48:23 +0.64 -1.27 -554.063683 39 1 iter: 10 21:49:19 +0.28 -1.29 -556.740886 3 1 iter: 11 21:50:15 -0.06 -1.30 -550.880278 35 1 iter: 12 21:51:11 -0.46 -1.37 -558.509951 3 1 iter: 13 21:52:07 -0.59 -1.30 -554.898299 34 1 iter: 14 21:53:03 -0.64 -1.34 -554.594475 3 1 iter: 15 21:53:59 -0.73 -1.35 -545.556132 36 1 iter: 16 21:54:55 -0.82 -1.43 -543.437849 37 1 iter: 17 21:55:51 -1.02 -1.46 -554.706175 37 1 iter: 18 21:56:48 -0.93 -1.38 -584.613442 35 1 iter: 19 21:57:44 -1.24 -1.25 -546.884347 3 1 iter: 20 21:58:40 -1.39 -1.44 -551.712214 3 1 iter: 21 21:59:36 -1.12 -1.39 -551.471705 3 1 iter: 22 22:00:32 -1.18 -1.39 -609.528723 35 1 iter: 23 22:01:28 -0.99 -1.20 -584.174712 37 1 iter: 24 22:02:23 -0.92 -1.29 -572.947461 3 1 iter: 25 22:03:19 -1.65 -1.32 -547.601491 4 1 iter: 26 22:04:15 -1.72 -1.49 -544.884294 3 1 iter: 27 22:05:11 -2.58 -1.52 -540.628247 3 1 iter: 28 22:06:07 -2.79 -1.60 -540.280135 4 1 iter: 29 22:07:03 -2.96 -1.61 -541.291863 3 1 iter: 30 22:07:59 -2.32 -1.60 -539.174752 3 1 iter: 31 22:08:55 -2.08 -1.65 -547.107398 3 1 iter: 32 22:09:51 -2.02 -1.50 -541.237475 3 1 iter: 33 22:10:48 -2.02 -1.65 -539.026698 4 1 iter: 34 22:11:43 -1.73 -1.79 -574.227964 3 1 iter: 35 22:12:40 -1.75 -1.37 -539.375975 4 1 iter: 36 22:13:36 -1.88 -1.78 -539.727036 3 1 iter: 37 22:14:32 -2.45 -1.87 -539.563030 2 1 iter: 38 22:15:28 -2.60 -1.89 -538.233016 3 1 iter: 39 22:16:23 -2.93 -1.99 -538.566617 3 1 iter: 40 22:17:19 -3.00 -2.00 -538.098365 4 1 iter: 41 22:18:15 -2.93 -2.17 -537.658852 4 1 iter: 42 22:19:11 -3.24 -2.36 -537.905974 3 1 iter: 43 22:20:07 -3.66 -2.19 -537.739336 3 1 iter: 44 22:21:03 -3.71 -2.28 -537.594917 3 1 iter: 45 22:21:59 -3.31 -2.44 -537.741949 3 1 iter: 46 22:22:55 -2.89 -2.27 -538.369904 3 1 iter: 47 22:23:51 -2.95 -2.07 -537.828565 4 1 iter: 48 22:24:48 -3.62 -2.22 -537.648266 2 1 iter: 49 22:25:43 -3.77 -2.34 -537.573998 3 1 iter: 50 22:26:40 -4.11 -2.43 -537.708362 3 1 iter: 51 22:27:35 -4.17 -2.29 -537.699591 3 1 iter: 52 22:28:31 -4.07 -2.30 -537.719607 3 1 iter: 53 22:29:27 -4.12 -2.29 -537.613192 3 1 iter: 54 22:30:23 -3.67 -2.38 -537.533055 4 1 iter: 55 22:31:19 -3.92 -2.50 -537.529869 3 1 iter: 56 22:32:15 -3.66 -2.52 -537.533459 3 1 iter: 57 22:33:11 -3.59 -2.56 -537.487061 3 1 iter: 58 22:34:07 -4.12 -2.88 -537.501759 3 1 iter: 59 22:35:03 -4.45 -2.71 -537.489225 2 1 iter: 60 22:35:59 -4.36 -2.84 -537.483514 3 1 iter: 61 22:36:55 -4.63 -3.05 -537.482711 2 1 iter: 62 22:37:51 -4.72 -3.04 -537.491722 2 1 iter: 63 22:38:48 -4.57 -2.97 -537.492928 3 1 iter: 64 22:39:44 -4.58 -2.98 -537.484596 3 1 iter: 65 22:40:40 -4.67 -3.02 -537.487297 3 1 iter: 66 22:41:35 -5.30 -3.19 -537.483823 3 1 iter: 67 22:42:31 -5.32 -3.41 -537.487575 2 1 iter: 68 22:43:27 -5.26 -3.04 -537.485649 2 1 iter: 69 22:44:23 -5.44 -3.36 -537.486182 3 1 iter: 70 22:45:19 -5.73 -3.44 -537.487082 3 1 iter: 71 22:46:15 -5.73 -3.38 -537.484165 3 1 iter: 72 22:47:11 -5.59 -3.77 -537.483748 2 1 iter: 73 22:48:07 -5.88 -3.96 -537.483840 2 1 iter: 74 22:49:03 -5.73 -4.06 -537.483649 3 1 iter: 75 22:49:59 -6.25 -4.19 -537.483351 2 1 iter: 76 22:50:55 -6.72 -3.77 -537.483350 2 1 iter: 77 22:51:51 -6.63 -3.77 -537.483510 2 1 iter: 78 22:52:47 -6.62 -4.04 -537.483420 2 1 iter: 79 22:53:43 -6.91 -4.05 -537.483506 2 1 iter: 80 22:54:40 -6.60 -4.19 -537.483241 2 1 iter: 81 22:55:35 -6.85 -4.10 -537.483873 2 1 iter: 82 22:56:31 -6.99 -4.05 -537.483770 2 1 iter: 83 22:57:27 -6.78 -4.17 -537.483496 2 1 iter: 84 22:58:23 -7.36 -4.67 -537.483534 2 1 iter: 85 22:59:19 -7.60 -4.59 -537.483417 2 1 Converged after 85 iterations. Dipole moment: (-59.393740, -46.788237, -0.773631) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.988105 Potential: -596.014496 External: +0.000000 XC: -396.063509 Entropy (-ST): -1.860628 Local: +25.536798 -------------------------- Free energy: -538.413731 Extrapolated: -537.483417 Dipole-layer corrected work functions: 5.683090, 8.030220 eV Fermi level: -6.85665 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.95863 0.48995 0 338 -6.94024 0.46506 0 339 -6.86357 0.34486 0 340 -6.82056 0.27382 1 337 -6.92749 0.44669 1 338 -6.90070 0.40559 1 339 -6.86130 0.34107 1 340 -6.82541 0.28168 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.00290 -0.30720 1 O -0.00018 0.00098 0.50117 2 O -0.45325 -0.00124 -0.66364 3 O 0.45322 -0.00123 -0.66363 4 O -0.00074 0.00032 -0.23308 5 O -0.00021 -0.01848 0.51791 6 O 0.02153 -0.00290 -0.06961 7 O -0.02165 -0.00282 -0.06956 8 O 0.00193 -0.03738 -0.13713 9 O 0.00037 0.00073 -0.31142 10 O -0.03407 -0.01688 -0.01808 11 O 0.03477 -0.01991 -0.02746 12 O -0.00015 -0.01982 -0.06625 13 O 0.77485 -0.98701 -0.45919 14 O 0.00003 -0.01604 -0.36372 15 O 0.00001 0.01468 0.41412 16 O -0.44819 0.00028 -0.66430 17 O 0.44817 0.00029 -0.66434 18 O -0.00024 -0.03935 0.02431 19 O -0.00038 -0.05594 0.58766 20 O -0.03319 -0.00416 -0.00379 21 O 0.03333 -0.00404 -0.00353 22 O -0.00445 -0.01846 -0.16247 23 O 0.00315 -0.17053 -2.04295 24 O -0.01834 -0.00412 -0.00561 25 O 0.02288 -0.00490 -0.01312 26 O -0.00331 -0.83863 -0.35180 27 O 1.02137 -0.09758 -1.22612 28 O -0.99836 -0.10614 -1.15934 29 O 0.00008 0.01004 -0.36397 30 O -0.00012 -0.01737 0.41404 31 O -0.45346 0.00099 -0.66419 32 O 0.45342 0.00099 -0.66418 33 O -0.00198 0.01091 0.02579 34 O -0.00059 0.01774 0.60464 35 O 0.02251 -0.00517 -0.07152 36 O -0.02245 -0.00537 -0.07104 37 O -0.00824 0.05361 -0.20268 38 O -0.00347 0.10717 -2.02587 39 O -0.05441 0.02115 -0.00506 40 O 0.05672 0.01968 -0.00613 41 O 0.00221 0.83507 -0.34212 42 O 0.63405 0.84545 -0.41632 43 O -0.62452 0.85633 -0.41990 44 O -0.00014 -0.00021 1.44413 45 O -0.00008 0.00185 1.40932 46 O 0.00002 0.00052 1.41089 47 Ru 0.00004 -0.00020 1.62580 48 Ru 0.00019 0.03278 -2.38913 49 Ru 0.00056 -0.00840 -0.20960 50 Ru -0.00004 0.03129 -0.21618 51 Ru 0.00276 0.01197 -0.10607 52 Ru 0.00004 0.10803 0.25523 53 Ru -0.00033 -0.06088 1.15877 54 Ru -0.00822 0.64449 0.84140 55 Ru -0.00001 -0.00273 1.64759 56 Ru 0.00008 -0.00270 -2.32470 57 Ru -0.00012 -0.12934 0.04265 58 Ru -0.00015 0.00614 -0.21741 59 Ru -0.00019 0.02664 0.13336 60 Ru -0.00136 -0.00774 0.29512 61 Ru 0.00002 0.00239 1.64808 62 Ru 0.00021 -0.02906 -2.38983 63 Ru 0.00018 0.12718 0.04094 64 Ru -0.00026 -0.02407 -0.21117 65 Ru 0.00101 -0.03128 0.12424 66 Ru 0.00005 -0.07895 0.26025 67 Ru 0.00059 -0.60859 0.70144 68 O -0.01005 0.05482 -0.64954 69 O -0.77215 -0.96717 -0.45624 70 Ti -0.01395 -1.12340 4.80871 71 Ti -0.00702 1.23077 4.83767 72 Ti 0.00528 -0.00432 0.04692 73 O -0.01831 0.04055 -1.43185 74 O -0.01574 0.32022 -1.26732 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197771 -0.004892 20.135354 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001036 -0.007364 23.417538 ( 0.0000, 0.0000, 0.0000) 9 O 3.197522 -0.004296 22.790980 ( 0.0000, 0.0000, 0.0000) 10 O 1.246660 1.537458 21.424793 ( 0.0000, 0.0000, 0.0000) 11 O 5.148671 1.537584 21.425392 ( 0.0000, 0.0000, 0.0000) 12 O -0.001489 -0.005211 25.733256 ( 0.0000, 0.0000, 0.0000) 13 O 4.417606 1.620527 24.758964 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197719 3.079398 20.156148 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000703 3.020850 23.401229 ( 0.0000, 0.0000, 0.0000) 23 O 3.198102 3.106403 22.620879 ( 0.0000, 0.0000, 0.0000) 24 O 1.244496 4.656075 21.422967 ( 0.0000, 0.0000, 0.0000) 25 O 5.151002 4.655876 21.423724 ( 0.0000, 0.0000, 0.0000) 26 O -0.003012 3.085353 26.011996 ( 0.0000, 0.0000, 0.0000) 27 O 4.422133 4.649890 24.763150 ( 0.0000, 0.0000, 0.0000) 28 O 1.965038 4.648527 24.754169 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197944 6.238076 20.156106 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000278 6.284642 23.408083 ( 0.0000, 0.0000, 0.0000) 38 O 3.199868 6.206892 22.624563 ( 0.0000, 0.0000, 0.0000) 39 O 1.247196 7.776929 21.423652 ( 0.0000, 0.0000, 0.0000) 40 O 5.148206 7.777204 21.423500 ( 0.0000, 0.0000, 0.0000) 41 O -0.000990 6.223034 26.017705 ( 0.0000, 0.0000, 0.0000) 42 O 4.414257 7.684522 24.768408 ( 0.0000, 0.0000, 0.0000) 43 O 1.979995 7.684407 24.769319 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000161 -0.005888 21.464697 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197741 1.489800 21.408064 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196805 -0.015245 24.900628 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001437 1.586252 24.743834 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000038 3.092134 21.464288 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197909 4.658133 21.336069 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000011 6.223089 21.466097 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197865 7.823313 21.406330 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000793 7.725607 24.747987 ( 0.0000, 0.0000, 0.0000) 68 O 3.199410 0.013980 26.582339 ( 0.0000, 0.0000, 0.0000) 69 O 1.975319 1.617086 24.757961 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197288 6.154762 24.492995 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195604 3.134247 24.491429 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001178 4.657889 25.082213 ( 0.0000, 0.0000, 0.0000) 73 O 3.199344 3.013865 26.576070 ( 0.0000, 0.0000, 0.0000) 74 O 3.199364 6.016106 26.577389 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:01:32 -1.68 +inf -538.270009 4 1 iter: 2 23:02:28 -2.11 -2.49 -548.593802 3 1 iter: 3 23:03:24 -2.10 -1.57 -542.438607 3 1 iter: 4 23:04:19 -2.93 -1.75 -538.564563 3 1 iter: 5 23:05:15 -3.27 -2.25 -538.289241 3 1 iter: 6 23:06:11 -3.37 -2.41 -538.119801 3 1 iter: 7 23:07:07 -3.62 -2.69 -538.160575 3 1 iter: 8 23:08:03 -3.97 -2.54 -538.199043 3 1 iter: 9 23:08:59 -4.43 -2.46 -538.143577 3 1 iter: 10 23:09:55 -4.59 -2.60 -538.094612 3 1 iter: 11 23:10:51 -4.62 -2.95 -538.085857 3 1 iter: 12 23:11:48 -4.43 -3.11 -538.087605 3 1 iter: 13 23:12:44 -4.51 -3.05 -538.095050 3 1 iter: 14 23:13:40 -4.43 -2.85 -538.089599 3 1 iter: 15 23:14:35 -4.53 -2.94 -538.111687 3 1 iter: 16 23:15:31 -4.41 -2.83 -538.081188 3 1 iter: 17 23:16:27 -4.70 -3.43 -538.091959 2 1 iter: 18 23:17:23 -5.22 -3.05 -538.080701 3 1 iter: 19 23:18:19 -4.58 -3.53 -538.081345 3 1 iter: 20 23:19:15 -4.84 -3.20 -538.081234 3 1 iter: 21 23:20:11 -5.02 -3.23 -538.081448 3 1 iter: 22 23:21:07 -5.59 -3.64 -538.082715 3 1 iter: 23 23:22:03 -5.84 -3.45 -538.079931 2 1 iter: 24 23:22:59 -6.53 -3.96 -538.080135 2 1 iter: 25 23:23:55 -6.39 -4.05 -538.079690 2 1 iter: 26 23:24:51 -6.12 -3.84 -538.081398 2 1 iter: 27 23:25:48 -6.58 -3.69 -538.080725 2 1 iter: 28 23:26:43 -6.38 -3.89 -538.079775 2 1 iter: 29 23:27:40 -6.29 -3.72 -538.080574 2 1 iter: 30 23:28:35 -6.70 -4.01 -538.080193 2 1 iter: 31 23:29:31 -6.58 -4.42 -538.079893 2 1 iter: 32 23:30:27 -6.64 -4.11 -538.080330 2 1 iter: 33 23:31:23 -7.09 -4.41 -538.080300 2 1 iter: 34 23:32:19 -7.38 -4.47 -538.080170 2 1 iter: 35 23:33:15 -7.69 -5.00 -538.080181 2 1 Converged after 35 iterations. Dipole moment: (-59.391303, -46.757909, -0.760272) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.457510 Potential: -594.132441 External: +0.000000 XC: -396.028215 Entropy (-ST): -1.829750 Local: +25.537840 -------------------------- Free energy: -538.995056 Extrapolated: -538.080181 Dipole-layer corrected work functions: 5.684422, 7.991023 eV Fermi level: -6.83772 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.93413 0.48263 0 338 -6.92334 0.46790 0 339 -6.85341 0.35943 0 340 -6.78647 0.24973 1 337 -6.90732 0.44487 1 338 -6.87876 0.40078 1 339 -6.84195 0.34038 1 340 -6.80967 0.28688 Gap: 0.032 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 -0.00291 -0.30820 1 O -0.00015 0.00091 0.49020 2 O -0.45110 -0.00237 -0.66261 3 O 0.45107 -0.00239 -0.66260 4 O -0.00065 0.00332 -0.26189 5 O -0.00013 -0.01822 0.52377 6 O 0.02235 -0.00173 -0.07433 7 O -0.02248 -0.00165 -0.07427 8 O 0.00146 -0.03175 -0.14328 9 O 0.00044 0.00293 -0.27457 10 O -0.04519 -0.02272 -0.02531 11 O 0.04618 -0.02529 -0.03397 12 O -0.00043 -0.01962 0.01806 13 O 0.62681 -0.91087 -0.45742 14 O 0.00002 -0.01269 -0.36594 15 O -0.00000 0.01595 0.41178 16 O -0.44617 0.00031 -0.66181 17 O 0.44615 0.00032 -0.66185 18 O -0.00024 -0.03408 0.01409 19 O -0.00028 -0.05219 0.59893 20 O -0.03692 -0.00427 -0.00265 21 O 0.03704 -0.00418 -0.00243 22 O -0.00363 -0.00295 -0.08253 23 O 0.00169 -0.17459 -1.33113 24 O -0.04940 -0.00308 -0.01170 25 O 0.05317 -0.00367 -0.01887 26 O -0.00192 -0.70339 -0.27068 27 O 1.01769 -0.13066 -1.15534 28 O -0.99938 -0.12306 -1.14425 29 O 0.00007 0.00686 -0.36626 30 O -0.00011 -0.01829 0.41182 31 O -0.45130 0.00209 -0.66318 32 O 0.45124 0.00210 -0.66318 33 O -0.00186 0.00999 0.01799 34 O -0.00047 0.01437 0.61442 35 O 0.02324 -0.00655 -0.07606 36 O -0.02320 -0.00673 -0.07561 37 O -0.00729 0.03134 -0.11002 38 O -0.00065 0.13866 -1.33762 39 O -0.06273 0.02762 -0.01375 40 O 0.06505 0.02626 -0.01497 41 O 0.00141 0.64308 -0.25809 42 O 0.48859 0.74242 -0.38804 43 O -0.48789 0.75302 -0.38979 44 O -0.00014 -0.00017 1.44891 45 O -0.00008 0.00060 1.40746 46 O 0.00003 0.00183 1.40891 47 Ru 0.00005 -0.00025 1.62576 48 Ru 0.00020 0.03961 -2.39495 49 Ru 0.00055 -0.00843 -0.20416 50 Ru -0.00005 0.03094 -0.21958 51 Ru 0.00239 0.01094 -0.06273 52 Ru -0.00001 0.10988 0.31761 53 Ru -0.00016 -0.05327 0.53168 54 Ru -0.00687 0.32348 0.57392 55 Ru -0.00001 -0.00341 1.64697 56 Ru 0.00005 -0.00282 -2.32617 57 Ru -0.00009 -0.14295 0.04069 58 Ru -0.00016 0.00605 -0.21680 59 Ru -0.00030 0.00458 0.08878 60 Ru -0.00082 -0.00907 0.42470 61 Ru 0.00002 0.00309 1.64745 62 Ru 0.00019 -0.03590 -2.39555 63 Ru 0.00014 0.13962 0.03979 64 Ru -0.00025 -0.02396 -0.21471 65 Ru 0.00060 -0.01167 0.07558 66 Ru 0.00008 -0.08584 0.32414 67 Ru -0.00001 -0.31932 0.46563 68 O -0.00865 0.05668 -0.10116 69 O -0.61383 -0.87239 -0.45173 70 Ti -0.01086 -0.89357 4.25181 71 Ti -0.00255 0.96639 4.30982 72 Ti 0.00201 0.00192 0.01411 73 O -0.01005 -0.00299 -1.60104 74 O -0.01021 0.43300 -1.46761 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197765 -0.004851 20.132788 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001024 -0.007647 23.416163 ( 0.0000, 0.0000, 0.0000) 9 O 3.197527 -0.004261 22.788497 ( 0.0000, 0.0000, 0.0000) 10 O 1.246198 1.537225 21.424532 ( 0.0000, 0.0000, 0.0000) 11 O 5.149143 1.537328 21.425051 ( 0.0000, 0.0000, 0.0000) 12 O -0.001494 -0.005395 25.733688 ( 0.0000, 0.0000, 0.0000) 13 O 4.423075 1.612148 24.754643 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197717 3.079092 20.156250 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000735 3.020870 23.400697 ( 0.0000, 0.0000, 0.0000) 23 O 3.198114 3.104740 22.610498 ( 0.0000, 0.0000, 0.0000) 24 O 1.243932 4.656049 21.422837 ( 0.0000, 0.0000, 0.0000) 25 O 5.151599 4.655845 21.423528 ( 0.0000, 0.0000, 0.0000) 26 O -0.003025 3.079120 26.009688 ( 0.0000, 0.0000, 0.0000) 27 O 4.431747 4.648552 24.752442 ( 0.0000, 0.0000, 0.0000) 28 O 1.955582 4.647311 24.743393 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197927 6.238168 20.156252 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000344 6.284869 23.407330 ( 0.0000, 0.0000, 0.0000) 38 O 3.199871 6.208301 22.614047 ( 0.0000, 0.0000, 0.0000) 39 O 1.246577 7.777211 21.423495 ( 0.0000, 0.0000, 0.0000) 40 O 5.148847 7.777473 21.423331 ( 0.0000, 0.0000, 0.0000) 41 O -0.000979 6.228521 26.015524 ( 0.0000, 0.0000, 0.0000) 42 O 4.418427 7.691224 24.764826 ( 0.0000, 0.0000, 0.0000) 43 O 1.975804 7.691208 24.765726 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000139 -0.005788 21.464238 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197741 1.490845 21.411262 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196804 -0.015725 24.903711 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001498 1.588315 24.748432 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000035 3.092109 21.464989 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197903 4.658044 21.340488 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000007 6.223040 21.466661 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197866 7.822480 21.409594 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000795 7.723485 24.751660 ( 0.0000, 0.0000, 0.0000) 68 O 3.199332 0.014521 26.583084 ( 0.0000, 0.0000, 0.0000) 69 O 1.970004 1.609129 24.753702 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197195 6.147024 24.531482 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195594 3.142567 24.530554 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001169 4.657926 25.082245 ( 0.0000, 0.0000, 0.0000) 73 O 3.199274 3.013702 26.560402 ( 0.0000, 0.0000, 0.0000) 74 O 3.199285 6.020552 26.562886 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:35:26 -1.73 +inf -538.796436 4 1 iter: 2 23:36:23 -2.09 -2.43 -555.677009 3 1 iter: 3 23:37:18 -2.42 -1.49 -539.259190 3 1 iter: 4 23:38:14 -2.95 -2.18 -539.051003 3 1 iter: 5 23:39:11 -3.11 -2.24 -538.879651 3 1 iter: 6 23:40:06 -3.34 -2.38 -538.623528 3 1 iter: 7 23:41:03 -3.67 -3.00 -538.638693 3 1 iter: 8 23:41:58 -4.18 -2.75 -538.622504 3 1 iter: 9 23:42:54 -4.34 -3.21 -538.616313 3 1 iter: 10 23:43:50 -4.39 -3.33 -538.616343 3 1 iter: 11 23:44:46 -4.20 -3.26 -538.618499 3 1 iter: 12 23:45:42 -4.55 -3.12 -538.615563 3 1 iter: 13 23:46:38 -4.65 -3.47 -538.620900 3 1 iter: 14 23:47:33 -5.15 -3.27 -538.617595 3 1 iter: 15 23:48:29 -5.12 -3.43 -538.619232 3 1 iter: 16 23:49:25 -4.93 -3.05 -538.614542 3 1 iter: 17 23:50:21 -5.32 -3.45 -538.616253 2 1 iter: 18 23:51:17 -5.40 -3.57 -538.614514 2 1 iter: 19 23:52:13 -6.08 -3.92 -538.614737 2 1 iter: 20 23:53:09 -6.05 -3.99 -538.614319 2 1 iter: 21 23:54:04 -6.13 -3.78 -538.615157 2 1 iter: 22 23:55:00 -6.36 -3.94 -538.615392 2 1 iter: 23 23:55:56 -6.76 -3.81 -538.614711 2 1 iter: 24 23:56:52 -6.69 -4.20 -538.614592 2 1 iter: 25 23:57:48 -6.65 -4.41 -538.614652 2 1 iter: 26 23:58:43 -6.84 -4.31 -538.614488 2 1 iter: 27 23:59:40 -7.15 -4.63 -538.614265 2 1 iter: 28 00:00:35 -7.41 -4.15 -538.614439 2 1 Converged after 28 iterations. Dipole moment: (-59.386064, -46.743492, -0.753871) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +425.729025 Potential: -592.919938 External: +0.000000 XC: -396.071863 Entropy (-ST): -1.801051 Local: +25.548862 -------------------------- Free energy: -539.514965 Extrapolated: -538.614439 Dipole-layer corrected work functions: 5.684319, 7.971500 eV Fermi level: -6.82791 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.92048 0.47747 0 338 -6.91604 0.47139 0 339 -6.85167 0.37275 0 340 -6.76343 0.22945 1 337 -6.89752 0.44488 1 338 -6.86342 0.39190 1 339 -6.83242 0.34085 1 340 -6.80457 0.29461 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.00299 -0.30735 1 O -0.00014 0.00087 0.47898 2 O -0.45231 -0.00312 -0.66289 3 O 0.45227 -0.00314 -0.66287 4 O -0.00055 0.00810 -0.24426 5 O -0.00004 -0.01793 0.52782 6 O 0.02312 0.00060 -0.07955 7 O -0.02327 0.00068 -0.07947 8 O 0.00103 -0.03107 -0.13568 9 O 0.00033 0.00364 -0.22461 10 O -0.04777 -0.02543 -0.02556 11 O 0.04892 -0.02760 -0.03352 12 O -0.00015 -0.02247 0.06740 13 O 0.50728 -0.82423 -0.46341 14 O 0.00002 -0.01003 -0.36585 15 O -0.00001 0.01771 0.41072 16 O -0.44738 0.00032 -0.66051 17 O 0.44738 0.00033 -0.66055 18 O -0.00024 -0.01720 0.02937 19 O -0.00020 -0.05097 0.60481 20 O -0.04075 -0.00438 -0.00230 21 O 0.04086 -0.00430 -0.00211 22 O -0.00357 -0.00654 -0.04549 23 O 0.00154 -0.17866 -0.95926 24 O -0.06962 -0.00225 -0.01076 25 O 0.07266 -0.00268 -0.01741 26 O 0.00296 -0.59136 -0.21778 27 O 1.00331 -0.13880 -1.13656 28 O -0.91954 -0.11502 -1.08244 29 O 0.00007 0.00443 -0.36621 30 O -0.00008 -0.01964 0.41082 31 O -0.45248 0.00284 -0.66344 32 O 0.45243 0.00285 -0.66344 33 O -0.00168 -0.00241 0.03411 34 O -0.00039 0.01333 0.61885 35 O 0.02390 -0.00906 -0.08108 36 O -0.02387 -0.00922 -0.08065 37 O -0.00683 0.02713 -0.06558 38 O -0.00231 0.12363 -0.98471 39 O -0.06287 0.03157 -0.01525 40 O 0.06508 0.03035 -0.01667 41 O -0.00078 0.53144 -0.20812 42 O 0.43267 0.72033 -0.37851 43 O -0.43740 0.73046 -0.37959 44 O -0.00014 -0.00013 1.45743 45 O -0.00008 -0.00010 1.41001 46 O 0.00005 0.00259 1.41137 47 Ru 0.00004 -0.00028 1.62726 48 Ru 0.00020 0.04620 -2.39605 49 Ru 0.00055 -0.00831 -0.19933 50 Ru -0.00006 0.03069 -0.22080 51 Ru 0.00206 0.00951 -0.05842 52 Ru -0.00008 0.11553 0.34077 53 Ru 0.00108 -0.03990 0.41273 54 Ru -0.00486 0.14978 0.38505 55 Ru -0.00001 -0.00375 1.64795 56 Ru 0.00002 -0.00288 -2.32537 57 Ru -0.00006 -0.15480 0.04482 58 Ru -0.00018 0.00579 -0.21486 59 Ru -0.00024 -0.00499 0.06615 60 Ru -0.00047 -0.00944 0.51632 61 Ru 0.00002 0.00345 1.64846 62 Ru 0.00016 -0.04259 -2.39667 63 Ru 0.00009 0.15028 0.04502 64 Ru -0.00025 -0.02364 -0.21608 65 Ru 0.00041 -0.00298 0.04963 66 Ru 0.00018 -0.09360 0.34679 67 Ru -0.00079 -0.16486 0.30412 68 O -0.00843 0.05460 -0.01274 69 O -0.49810 -0.79061 -0.45813 70 Ti -0.00951 -0.64553 4.21260 71 Ti 0.00047 0.76294 4.15751 72 Ti 0.00017 0.00135 -0.01250 73 O -0.00758 -0.04000 -1.80754 74 O -0.00348 0.52489 -1.68434 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197760 -0.004763 20.130386 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001015 -0.007936 23.414847 ( 0.0000, 0.0000, 0.0000) 9 O 3.197530 -0.004221 22.786446 ( 0.0000, 0.0000, 0.0000) 10 O 1.245712 1.536965 21.424270 ( 0.0000, 0.0000, 0.0000) 11 O 5.149641 1.537048 21.424714 ( 0.0000, 0.0000, 0.0000) 12 O -0.001496 -0.005615 25.734553 ( 0.0000, 0.0000, 0.0000) 13 O 4.427575 1.604411 24.750159 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197714 3.078952 20.156529 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000768 3.020834 23.400450 ( 0.0000, 0.0000, 0.0000) 23 O 3.198126 3.103000 22.602977 ( 0.0000, 0.0000, 0.0000) 24 O 1.243178 4.656030 21.422722 ( 0.0000, 0.0000, 0.0000) 25 O 5.152380 4.655823 21.423350 ( 0.0000, 0.0000, 0.0000) 26 O -0.002989 3.073775 26.007792 ( 0.0000, 0.0000, 0.0000) 27 O 4.441429 4.647137 24.741607 ( 0.0000, 0.0000, 0.0000) 28 O 1.946765 4.646173 24.733015 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197911 6.238131 20.156582 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000407 6.285084 23.406921 ( 0.0000, 0.0000, 0.0000) 38 O 3.199852 6.209543 22.606216 ( 0.0000, 0.0000, 0.0000) 39 O 1.245952 7.777532 21.423329 ( 0.0000, 0.0000, 0.0000) 40 O 5.149492 7.777783 21.423151 ( 0.0000, 0.0000, 0.0000) 41 O -0.000990 6.233175 26.013725 ( 0.0000, 0.0000, 0.0000) 42 O 4.422272 7.697967 24.761229 ( 0.0000, 0.0000, 0.0000) 43 O 1.971891 7.698049 24.762124 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000120 -0.005699 21.463762 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197740 1.491971 21.414702 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196816 -0.016083 24.906359 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001540 1.588966 24.751448 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000033 3.092008 21.465520 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197900 4.657949 21.345825 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000004 6.223058 21.467020 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197868 7.821554 21.413096 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000805 7.722608 24.753981 ( 0.0000, 0.0000, 0.0000) 68 O 3.199254 0.015051 26.584121 ( 0.0000, 0.0000, 0.0000) 69 O 1.965610 1.601748 24.749274 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197110 6.141473 24.571095 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195610 3.149229 24.569580 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001176 4.657951 25.082034 ( 0.0000, 0.0000, 0.0000) 73 O 3.199220 3.013194 26.542388 ( 0.0000, 0.0000, 0.0000) 74 O 3.199269 6.025938 26.545993 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:02:42 -1.75 +inf -539.302964 4 1 iter: 2 00:03:38 -2.00 -2.40 -560.883153 3 1 iter: 3 00:04:34 -2.25 -1.47 -539.207882 4 1 iter: 4 00:05:30 -2.98 -2.71 -539.309335 3 1 iter: 5 00:06:26 -3.21 -2.46 -539.185222 3 1 iter: 6 00:07:22 -3.33 -2.73 -539.139244 3 1 iter: 7 00:08:18 -3.75 -3.09 -539.142116 3 1 iter: 8 00:09:14 -4.15 -2.93 -539.136912 2 1 iter: 9 00:10:10 -4.15 -3.28 -539.135584 3 1 iter: 10 00:11:06 -4.12 -3.34 -539.137124 3 1 iter: 11 00:12:01 -4.57 -3.28 -539.134805 3 1 iter: 12 00:12:57 -4.51 -3.21 -539.136824 3 1 iter: 13 00:13:53 -4.73 -3.47 -539.135294 2 1 iter: 14 00:14:49 -4.86 -3.43 -539.144448 2 1 iter: 15 00:15:45 -5.00 -3.13 -539.133553 3 1 iter: 16 00:16:41 -5.48 -3.65 -539.134574 2 1 iter: 17 00:17:37 -5.43 -3.81 -539.133239 2 1 iter: 18 00:18:33 -5.71 -3.97 -539.133184 2 1 iter: 19 00:19:29 -6.23 -3.93 -539.133420 2 1 iter: 20 00:20:25 -6.26 -3.97 -539.134113 2 1 iter: 21 00:21:21 -6.57 -3.93 -539.133946 2 1 iter: 22 00:22:17 -6.67 -4.09 -539.133329 2 1 iter: 23 00:23:13 -6.48 -4.24 -539.133492 3 1 iter: 24 00:24:09 -7.14 -4.60 -539.133513 2 1 iter: 25 00:25:05 -7.35 -4.68 -539.133615 2 1 iter: 26 00:26:00 -7.61 -4.74 -539.133486 2 1 Converged after 26 iterations. Dipole moment: (-59.381815, -46.736262, -0.748910) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +424.943254 Potential: -592.461894 External: +0.000000 XC: -396.297413 Entropy (-ST): -1.772631 Local: +25.568883 -------------------------- Free energy: -540.019801 Extrapolated: -539.133486 Dipole-layer corrected work functions: 5.684628, 7.956757 eV Fermi level: -6.82069 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.92003 0.48650 0 338 -6.89952 0.45831 0 339 -6.84838 0.37918 0 340 -6.74602 0.21436 1 337 -6.88988 0.44426 1 338 -6.84984 0.38158 1 339 -6.82608 0.34231 1 340 -6.80260 0.30326 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.00315 -0.30634 1 O -0.00013 0.00092 0.47128 2 O -0.45239 -0.00386 -0.66272 3 O 0.45234 -0.00387 -0.66270 4 O -0.00049 0.01179 -0.22288 5 O 0.00005 -0.01762 0.53195 6 O 0.02402 0.00306 -0.08375 7 O -0.02418 0.00314 -0.08365 8 O 0.00050 -0.03220 -0.13085 9 O 0.00016 0.00264 -0.17915 10 O -0.04729 -0.02930 -0.02370 11 O 0.04855 -0.03108 -0.03096 12 O 0.00043 -0.02484 0.10671 13 O 0.44478 -0.79136 -0.46560 14 O 0.00003 -0.00781 -0.36552 15 O -0.00002 0.01939 0.41391 16 O -0.44744 0.00027 -0.65873 17 O 0.44745 0.00029 -0.65877 18 O -0.00022 0.00015 0.03947 19 O -0.00009 -0.05154 0.60940 20 O -0.04465 -0.00452 -0.00092 21 O 0.04475 -0.00446 -0.00075 22 O -0.00298 -0.02122 -0.03479 23 O 0.00067 -0.17926 -0.81477 24 O -0.08570 -0.00191 -0.00606 25 O 0.08817 -0.00221 -0.01218 26 O 0.00681 -0.49428 -0.16144 27 O 0.94790 -0.12773 -1.07957 28 O -0.90307 -0.11370 -1.05014 29 O 0.00007 0.00246 -0.36594 30 O -0.00006 -0.02095 0.41438 31 O -0.45255 0.00362 -0.66324 32 O 0.45250 0.00363 -0.66323 33 O -0.00157 -0.01730 0.04573 34 O -0.00028 0.01393 0.62210 35 O 0.02461 -0.01154 -0.08493 36 O -0.02459 -0.01167 -0.08453 37 O -0.00602 0.03471 -0.04969 38 O -0.00687 0.10088 -0.81196 39 O -0.06052 0.03681 -0.01497 40 O 0.06260 0.03566 -0.01653 41 O -0.00200 0.48808 -0.18019 42 O 0.41559 0.73193 -0.37976 43 O -0.41694 0.73840 -0.38049 44 O -0.00013 -0.00003 1.46058 45 O -0.00007 -0.00092 1.40795 46 O 0.00007 0.00340 1.40926 47 Ru 0.00004 -0.00029 1.62698 48 Ru 0.00019 0.05199 -2.39721 49 Ru 0.00053 -0.00820 -0.19330 50 Ru -0.00006 0.03045 -0.22150 51 Ru 0.00179 0.00851 -0.06932 52 Ru -0.00017 0.12191 0.36167 53 Ru 0.00139 -0.02346 0.32574 54 Ru -0.00310 0.05690 0.25021 55 Ru -0.00001 -0.00421 1.64690 56 Ru 0.00001 -0.00284 -2.32585 57 Ru -0.00003 -0.16469 0.05307 58 Ru -0.00020 0.00550 -0.21292 59 Ru -0.00029 -0.00750 0.05619 60 Ru -0.00016 -0.00587 0.59233 61 Ru 0.00002 0.00393 1.64743 62 Ru 0.00012 -0.04858 -2.39799 63 Ru 0.00003 0.15879 0.05425 64 Ru -0.00025 -0.02319 -0.21698 65 Ru 0.00022 -0.00087 0.03794 66 Ru 0.00024 -0.10672 0.37136 67 Ru -0.00157 -0.07930 0.18993 68 O -0.00814 0.05212 0.04929 69 O -0.44235 -0.76433 -0.44860 70 Ti -0.00811 -0.51939 4.04625 71 Ti -0.00214 0.62720 3.99702 72 Ti -0.00033 0.00045 -0.03584 73 O -0.01816 -0.05264 -1.86195 74 O -0.02015 0.60878 -1.78415 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197755 -0.004630 20.128144 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001012 -0.008259 23.413522 ( 0.0000, 0.0000, 0.0000) 9 O 3.197531 -0.004195 22.784797 ( 0.0000, 0.0000, 0.0000) 10 O 1.245220 1.536648 21.424026 ( 0.0000, 0.0000, 0.0000) 11 O 5.150146 1.536715 21.424399 ( 0.0000, 0.0000, 0.0000) 12 O -0.001490 -0.005873 25.735851 ( 0.0000, 0.0000, 0.0000) 13 O 4.431756 1.596537 24.745436 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197712 3.079007 20.156937 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000795 3.020593 23.400217 ( 0.0000, 0.0000, 0.0000) 23 O 3.198128 3.101177 22.595923 ( 0.0000, 0.0000, 0.0000) 24 O 1.242226 4.656013 21.422668 ( 0.0000, 0.0000, 0.0000) 25 O 5.153355 4.655803 21.423235 ( 0.0000, 0.0000, 0.0000) 26 O -0.002909 3.069198 26.006420 ( 0.0000, 0.0000, 0.0000) 27 O 4.450861 4.645839 24.730936 ( 0.0000, 0.0000, 0.0000) 28 O 1.937600 4.644995 24.722448 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197896 6.237913 20.157063 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000465 6.285434 23.406568 ( 0.0000, 0.0000, 0.0000) 38 O 3.199772 6.210545 22.599268 ( 0.0000, 0.0000, 0.0000) 39 O 1.245335 7.777930 21.423167 ( 0.0000, 0.0000, 0.0000) 40 O 5.150131 7.778169 21.422972 ( 0.0000, 0.0000, 0.0000) 41 O -0.001014 6.237793 26.012073 ( 0.0000, 0.0000, 0.0000) 42 O 4.426267 7.705303 24.757406 ( 0.0000, 0.0000, 0.0000) 43 O 1.967885 7.705437 24.758296 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000103 -0.005616 21.463079 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197738 1.493228 21.418512 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196830 -0.016264 24.908576 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001565 1.588908 24.753294 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000029 3.091899 21.466010 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197900 4.657900 21.352204 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000003 6.223077 21.467317 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197870 7.820423 21.417019 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000823 7.722384 24.755310 ( 0.0000, 0.0000, 0.0000) 68 O 3.199174 0.015575 26.585535 ( 0.0000, 0.0000, 0.0000) 69 O 1.961448 1.594156 24.744768 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197036 6.136770 24.610817 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195583 3.154911 24.608950 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001184 4.657962 25.081565 ( 0.0000, 0.0000, 0.0000) 73 O 3.199009 3.012583 26.523235 ( 0.0000, 0.0000, 0.0000) 74 O 3.199010 6.032488 26.527439 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:28:07 -1.74 +inf -539.807291 4 1 iter: 2 00:29:03 -2.00 -2.39 -561.098024 4 1 iter: 3 00:29:59 -2.24 -1.47 -539.742476 4 1 iter: 4 00:30:55 -2.97 -2.60 -539.782495 3 1 iter: 5 00:31:51 -3.28 -2.52 -539.685341 3 1 iter: 6 00:32:47 -3.37 -2.79 -539.644344 3 1 iter: 7 00:33:43 -3.82 -3.16 -539.646280 3 1 iter: 8 00:34:39 -4.12 -3.01 -539.642308 3 1 iter: 9 00:35:34 -4.03 -3.31 -539.642566 3 1 iter: 10 00:36:30 -4.05 -3.37 -539.643107 2 1 iter: 11 00:37:26 -4.63 -3.31 -539.640262 3 1 iter: 12 00:38:21 -4.47 -3.29 -539.646467 3 1 iter: 13 00:39:17 -4.82 -3.28 -539.641540 3 1 iter: 14 00:40:13 -4.97 -3.49 -539.644503 2 1 iter: 15 00:41:09 -5.10 -3.37 -539.639699 3 1 iter: 16 00:42:05 -5.35 -3.81 -539.640543 2 1 iter: 17 00:43:01 -5.44 -3.88 -539.639589 2 1 iter: 18 00:43:57 -5.90 -4.04 -539.639793 2 1 iter: 19 00:44:52 -6.14 -4.14 -539.640016 2 1 iter: 20 00:45:48 -6.41 -4.15 -539.640071 3 1 iter: 21 00:46:44 -6.35 -4.29 -539.639760 2 1 iter: 22 00:47:40 -6.62 -4.28 -539.639784 2 1 iter: 23 00:48:35 -7.12 -4.32 -539.639872 2 1 iter: 24 00:49:31 -7.05 -4.55 -539.639683 2 1 iter: 25 00:50:27 -7.04 -4.43 -539.639616 2 1 iter: 26 00:51:23 -7.59 -4.43 -539.639807 2 1 Converged after 26 iterations. Dipole moment: (-59.379699, -46.736236, -0.745449) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +424.957855 Potential: -592.621439 External: +0.000000 XC: -396.698958 Entropy (-ST): -1.743674 Local: +25.594572 -------------------------- Free energy: -540.511644 Extrapolated: -539.639807 Dipole-layer corrected work functions: 5.684752, 7.946380 eV Fermi level: -6.81557 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91734 0.48969 0 338 -6.88512 0.44479 0 339 -6.84290 0.37860 0 340 -6.73914 0.21182 1 337 -6.88461 0.44404 1 338 -6.83871 0.37173 1 339 -6.82308 0.34585 1 340 -6.80203 0.31080 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00333 -0.30587 1 O -0.00011 0.00098 0.46395 2 O -0.45284 -0.00448 -0.66244 3 O 0.45280 -0.00450 -0.66242 4 O -0.00043 0.01252 -0.19297 5 O 0.00014 -0.01740 0.53292 6 O 0.02452 0.00592 -0.08837 7 O -0.02469 0.00599 -0.08825 8 O 0.00004 -0.03304 -0.12214 9 O -0.00009 -0.00006 -0.13811 10 O -0.04647 -0.03181 -0.02165 11 O 0.04769 -0.03331 -0.02832 12 O 0.00130 -0.02660 0.13105 13 O 0.41630 -0.76582 -0.43665 14 O 0.00003 -0.00585 -0.36538 15 O -0.00002 0.02098 0.41853 16 O -0.44775 0.00029 -0.65676 17 O 0.44777 0.00031 -0.65680 18 O -0.00018 0.02073 0.05089 19 O -0.00002 -0.05308 0.61138 20 O -0.04852 -0.00460 -0.00045 21 O 0.04861 -0.00454 -0.00029 22 O -0.00272 -0.04035 -0.03890 23 O -0.00138 -0.16645 -0.76864 24 O -0.09826 -0.00180 0.00056 25 O 0.10015 -0.00192 -0.00500 26 O 0.00682 -0.44351 -0.12179 27 O 0.93334 -0.12172 -1.04461 28 O -0.86061 -0.11376 -0.99413 29 O 0.00007 0.00069 -0.36592 30 O -0.00004 -0.02214 0.41949 31 O -0.45298 0.00422 -0.66291 32 O 0.45294 0.00423 -0.66291 33 O -0.00145 -0.03559 0.05902 34 O -0.00021 0.01544 0.62287 35 O 0.02492 -0.01437 -0.08922 36 O -0.02491 -0.01448 -0.08884 37 O -0.00565 0.04648 -0.05055 38 O -0.01344 0.09590 -0.76715 39 O -0.05737 0.04042 -0.01404 40 O 0.05911 0.03930 -0.01568 41 O -0.00226 0.47138 -0.16283 42 O 0.38379 0.70653 -0.37220 43 O -0.38475 0.70932 -0.37238 44 O -0.00011 -0.00003 1.46528 45 O -0.00006 -0.00189 1.40772 46 O 0.00008 0.00448 1.40898 47 Ru 0.00004 -0.00038 1.62836 48 Ru 0.00018 0.05780 -2.39785 49 Ru 0.00049 -0.00838 -0.18665 50 Ru -0.00007 0.03107 -0.22273 51 Ru 0.00158 0.00751 -0.08693 52 Ru -0.00019 0.11815 0.36548 53 Ru 0.00166 -0.01051 0.27602 54 Ru -0.00179 0.00263 0.15041 55 Ru -0.00000 -0.00461 1.64733 56 Ru -0.00001 -0.00271 -2.32717 57 Ru -0.00002 -0.17352 0.06394 58 Ru -0.00021 0.00529 -0.21110 59 Ru -0.00015 -0.00723 0.05011 60 Ru -0.00010 -0.00547 0.62548 61 Ru 0.00002 0.00443 1.64789 62 Ru 0.00008 -0.05471 -2.39901 63 Ru -0.00003 0.16627 0.06584 64 Ru -0.00025 -0.02348 -0.21840 65 Ru 0.00030 -0.00055 0.03130 66 Ru 0.00016 -0.11017 0.38140 67 Ru -0.00137 -0.02373 0.10363 68 O -0.00755 0.04871 0.07958 69 O -0.42224 -0.75312 -0.42326 70 Ti -0.00791 -0.43584 3.94984 71 Ti 0.00516 0.40987 3.82670 72 Ti -0.00035 0.00026 -0.05758 73 O -0.01412 -0.07228 -1.94101 74 O -0.00922 0.66694 -1.89968 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197751 -0.004494 20.126211 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001014 -0.008602 23.412268 ( 0.0000, 0.0000, 0.0000) 9 O 3.197529 -0.004205 22.783538 ( 0.0000, 0.0000, 0.0000) 10 O 1.244733 1.536300 21.423804 ( 0.0000, 0.0000, 0.0000) 11 O 5.150646 1.536353 21.424111 ( 0.0000, 0.0000, 0.0000) 12 O -0.001474 -0.006154 25.737380 ( 0.0000, 0.0000, 0.0000) 13 O 4.435899 1.588661 24.740986 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197710 3.079297 20.157482 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000820 3.020109 23.399850 ( 0.0000, 0.0000, 0.0000) 23 O 3.198104 3.099484 22.588537 ( 0.0000, 0.0000, 0.0000) 24 O 1.241134 4.655995 21.422695 ( 0.0000, 0.0000, 0.0000) 25 O 5.154465 4.655784 21.423206 ( 0.0000, 0.0000, 0.0000) 26 O -0.002836 3.064921 26.005399 ( 0.0000, 0.0000, 0.0000) 27 O 4.460393 4.644598 24.720374 ( 0.0000, 0.0000, 0.0000) 28 O 1.928668 4.643783 24.712258 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197881 6.237478 20.157702 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000520 6.285950 23.406102 ( 0.0000, 0.0000, 0.0000) 38 O 3.199610 6.211532 22.591977 ( 0.0000, 0.0000, 0.0000) 39 O 1.244745 7.778372 21.423018 ( 0.0000, 0.0000, 0.0000) 40 O 5.150738 7.778600 21.422806 ( 0.0000, 0.0000, 0.0000) 41 O -0.001038 6.242526 26.010501 ( 0.0000, 0.0000, 0.0000) 42 O 4.430066 7.712528 24.753571 ( 0.0000, 0.0000, 0.0000) 43 O 1.964087 7.712673 24.754463 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000088 -0.005542 21.462142 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197736 1.494453 21.422398 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196847 -0.016313 24.910607 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001578 1.588516 24.754294 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000028 3.091812 21.466481 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197900 4.657853 21.358959 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 6.223083 21.467588 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197872 7.819242 21.421099 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000838 7.722542 24.755898 ( 0.0000, 0.0000, 0.0000) 68 O 3.199099 0.016072 26.587050 ( 0.0000, 0.0000, 0.0000) 69 O 1.957222 1.586386 24.740482 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196959 6.132586 24.650598 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195649 3.158321 24.647514 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001190 4.657970 25.080861 ( 0.0000, 0.0000, 0.0000) 73 O 3.198850 3.011768 26.502924 ( 0.0000, 0.0000, 0.0000) 74 O 3.198894 6.039741 26.507326 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:53:30 -1.73 +inf -540.732505 3 1 iter: 2 00:54:26 -1.50 -2.13 -600.877673 36 1 iter: 3 00:55:22 -1.61 -1.29 -544.889554 33 1 iter: 4 00:56:18 -2.45 -1.77 -540.515542 4 1 iter: 5 00:57:14 -3.08 -2.39 -540.373332 3 1 iter: 6 00:58:10 -3.18 -2.48 -540.203820 3 1 iter: 7 00:59:05 -3.03 -2.75 -540.154621 3 1 iter: 8 01:00:01 -3.60 -2.85 -540.141580 3 1 iter: 9 01:00:57 -4.02 -3.13 -540.148059 3 1 iter: 10 01:01:53 -4.38 -3.02 -540.153013 3 1 iter: 11 01:02:49 -4.07 -3.05 -540.137779 3 1 iter: 12 01:03:45 -4.10 -3.29 -540.142945 3 1 iter: 13 01:04:41 -4.51 -3.35 -540.137688 3 1 iter: 14 01:05:36 -4.74 -3.44 -540.145882 3 1 iter: 15 01:06:33 -4.93 -3.21 -540.138279 3 1 iter: 16 01:07:28 -5.24 -3.57 -540.138092 3 1 iter: 17 01:08:24 -5.39 -3.80 -540.138059 2 1 iter: 18 01:09:20 -5.58 -3.90 -540.137228 2 1 iter: 19 01:10:16 -5.69 -3.67 -540.137705 3 1 iter: 20 01:11:11 -5.77 -4.14 -540.138314 2 1 iter: 21 01:12:07 -6.04 -3.92 -540.137791 2 1 iter: 22 01:13:03 -6.11 -4.19 -540.137544 2 1 iter: 23 01:13:59 -6.16 -3.65 -540.137295 2 1 iter: 24 01:14:55 -6.59 -4.01 -540.137605 2 1 iter: 25 01:15:51 -6.88 -4.45 -540.137591 2 1 iter: 26 01:16:47 -7.08 -4.64 -540.137508 2 1 iter: 27 01:17:43 -6.83 -4.55 -540.137599 2 1 iter: 28 01:18:38 -7.12 -4.78 -540.137695 2 1 iter: 29 01:19:34 -7.37 -4.45 -540.137568 2 1 iter: 30 01:20:30 -7.33 -4.90 -540.137535 2 1 iter: 31 01:21:26 -7.52 -4.73 -540.137607 2 1 Converged after 31 iterations. Dipole moment: (-59.378685, -46.735778, -0.742893) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +425.936012 Potential: -593.524640 External: +0.000000 XC: -397.309433 Entropy (-ST): -1.714925 Local: +25.617916 -------------------------- Free energy: -540.995070 Extrapolated: -540.137607 Dipole-layer corrected work functions: 5.686017, 7.939891 eV Fermi level: -6.81295 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91393 0.48865 0 338 -6.87423 0.43238 0 339 -6.83630 0.37207 0 340 -6.73755 0.21330 1 337 -6.88307 0.44563 1 338 -6.83175 0.36457 1 339 -6.82343 0.35077 1 340 -6.80135 0.31402 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=339, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00343 -0.30676 1 O -0.00009 0.00134 0.45838 2 O -0.45359 -0.00488 -0.66279 3 O 0.45354 -0.00489 -0.66277 4 O -0.00037 0.01208 -0.15771 5 O 0.00022 -0.01715 0.53165 6 O 0.02532 0.00883 -0.09349 7 O -0.02547 0.00889 -0.09334 8 O -0.00022 -0.03412 -0.11358 9 O -0.00017 -0.00262 -0.10388 10 O -0.04515 -0.03549 -0.02004 11 O 0.04625 -0.03672 -0.02613 12 O 0.00205 -0.02758 0.15165 13 O 0.40676 -0.78774 -0.43904 14 O 0.00003 -0.00416 -0.36671 15 O -0.00001 0.02211 0.42484 16 O -0.44833 0.00016 -0.65544 17 O 0.44834 0.00017 -0.65548 18 O -0.00013 0.04084 0.04878 19 O 0.00006 -0.05526 0.61224 20 O -0.05193 -0.00472 -0.00059 21 O 0.05203 -0.00468 -0.00045 22 O -0.00217 -0.06543 -0.05110 23 O -0.00158 -0.13584 -0.70955 24 O -0.10779 -0.00217 0.00791 25 O 0.10920 -0.00207 0.00301 26 O 0.00582 -0.43579 -0.09477 27 O 0.90723 -0.12651 -0.98914 28 O -0.88877 -0.09952 -0.96607 29 O 0.00006 -0.00093 -0.36719 30 O -0.00002 -0.02308 0.42652 31 O -0.45372 0.00476 -0.66322 32 O 0.45368 0.00477 -0.66322 33 O -0.00135 -0.05450 0.05875 34 O -0.00013 0.01747 0.62258 35 O 0.02548 -0.01712 -0.09385 36 O -0.02548 -0.01722 -0.09350 37 O -0.00505 0.06346 -0.05986 38 O -0.01921 0.10701 -0.75318 39 O -0.05420 0.04526 -0.01359 40 O 0.05552 0.04402 -0.01517 41 O -0.00093 0.45490 -0.14388 42 O 0.34079 0.68750 -0.36814 43 O -0.34224 0.68764 -0.37004 44 O -0.00009 0.00026 1.46513 45 O -0.00005 -0.00300 1.40278 46 O 0.00009 0.00542 1.40409 47 Ru 0.00004 -0.00018 1.62797 48 Ru 0.00016 0.06347 -2.40500 49 Ru 0.00043 -0.00850 -0.18198 50 Ru -0.00008 0.03217 -0.22540 51 Ru 0.00139 0.00699 -0.10625 52 Ru -0.00025 0.10264 0.35289 53 Ru 0.00102 -0.01241 0.24705 54 Ru -0.00088 -0.02701 0.08176 55 Ru -0.00000 -0.00515 1.64576 56 Ru -0.00002 -0.00276 -2.33634 57 Ru -0.00003 -0.18084 0.07508 58 Ru -0.00023 0.00488 -0.21049 59 Ru -0.00003 -0.00554 0.04598 60 Ru -0.00020 -0.00323 0.62284 61 Ru 0.00002 0.00479 1.64629 62 Ru 0.00005 -0.06055 -2.40625 63 Ru -0.00008 0.17192 0.07774 64 Ru -0.00026 -0.02397 -0.22116 65 Ru 0.00035 -0.00164 0.02819 66 Ru -0.00000 -0.10406 0.37709 67 Ru -0.00121 0.01084 0.03992 68 O -0.00649 0.04620 0.09987 69 O -0.41026 -0.78352 -0.43463 70 Ti -0.00713 -0.42762 3.87459 71 Ti 0.00559 0.34064 3.66283 72 Ti 0.00055 0.00101 -0.06888 73 O -0.00954 -0.07900 -1.75686 74 O -0.00718 0.70924 -1.76500 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti OO O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197747 -0.004362 20.124708 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001019 -0.008968 23.411101 ( 0.0000, 0.0000, 0.0000) 9 O 3.197527 -0.004248 22.782697 ( 0.0000, 0.0000, 0.0000) 10 O 1.244255 1.535895 21.423599 ( 0.0000, 0.0000, 0.0000) 11 O 5.151136 1.535937 21.423845 ( 0.0000, 0.0000, 0.0000) 12 O -0.001447 -0.006455 25.739205 ( 0.0000, 0.0000, 0.0000) 13 O 4.440038 1.580286 24.736394 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197709 3.079860 20.158007 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000839 3.019277 23.399299 ( 0.0000, 0.0000, 0.0000) 23 O 3.198079 3.098171 22.581695 ( 0.0000, 0.0000, 0.0000) 24 O 1.239895 4.655972 21.422821 ( 0.0000, 0.0000, 0.0000) 25 O 5.155715 4.655763 21.423285 ( 0.0000, 0.0000, 0.0000) 26 O -0.002775 3.060605 26.004695 ( 0.0000, 0.0000, 0.0000) 27 O 4.469801 4.643261 24.710303 ( 0.0000, 0.0000, 0.0000) 28 O 1.919135 4.642741 24.702202 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197867 6.236782 20.158348 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000569 6.286709 23.405487 ( 0.0000, 0.0000, 0.0000) 38 O 3.199367 6.212697 22.584605 ( 0.0000, 0.0000, 0.0000) 39 O 1.244184 7.778889 21.422872 ( 0.0000, 0.0000, 0.0000) 40 O 5.151311 7.779103 21.422642 ( 0.0000, 0.0000, 0.0000) 41 O -0.001044 6.247169 26.009136 ( 0.0000, 0.0000, 0.0000) 42 O 4.433385 7.719670 24.749702 ( 0.0000, 0.0000, 0.0000) 43 O 1.960761 7.719791 24.750570 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000075 -0.005473 21.460921 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197733 1.495492 21.426187 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196855 -0.016396 24.912381 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001580 1.587770 24.754454 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000028 3.091748 21.466914 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197898 4.657834 21.365792 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000004 6.223073 21.467831 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197871 7.818124 21.425197 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000851 7.723120 24.755694 ( 0.0000, 0.0000, 0.0000) 68 O 3.199037 0.016546 26.588801 ( 0.0000, 0.0000, 0.0000) 69 O 1.953034 1.578007 24.735931 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196890 6.128355 24.690373 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195720 3.160969 24.684836 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001182 4.657988 25.080001 ( 0.0000, 0.0000, 0.0000) 73 O 3.198752 3.010853 26.484727 ( 0.0000, 0.0000, 0.0000) 74 O 3.198804 6.047695 26.488676 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:23:36 -1.74 +inf -542.832881 3 1 iter: 2 01:24:33 -0.87 -1.87 -732.049543 33 1 iter: 3 01:25:29 -1.21 -1.02 -541.985988 34 1 iter: 4 01:26:25 -2.09 -2.01 -543.515709 3 1 iter: 5 01:27:21 -2.44 -1.85 -540.954219 4 1 iter: 6 01:28:17 -2.70 -2.40 -540.681371 4 1 iter: 7 01:29:13 -2.56 -2.78 -540.585907 4 1 iter: 8 01:30:09 -3.04 -2.95 -540.589018 3 1 iter: 9 01:31:04 -3.46 -3.06 -540.592109 3 1 iter: 10 01:32:00 -3.52 -3.26 -540.588405 3 1 iter: 11 01:32:56 -3.89 -3.18 -540.593459 3 1 iter: 12 01:33:52 -4.01 -3.13 -540.594280 2 1 iter: 13 01:34:48 -4.25 -3.03 -540.585089 3 1 iter: 14 01:35:43 -4.45 -3.53 -540.592021 3 1 iter: 15 01:36:39 -4.63 -3.22 -540.584776 3 1 iter: 16 01:37:35 -5.10 -3.51 -540.585382 3 1 iter: 17 01:38:31 -5.29 -3.84 -540.585093 2 1 iter: 18 01:39:26 -5.57 -4.04 -540.585092 2 1 iter: 19 01:40:22 -5.89 -3.89 -540.585341 2 1 iter: 20 01:41:18 -6.03 -3.94 -540.585380 3 1 iter: 21 01:42:14 -6.28 -4.15 -540.585096 2 1 iter: 22 01:43:10 -6.27 -4.20 -540.585462 3 1 iter: 23 01:44:05 -6.44 -4.25 -540.585217 2 1 iter: 24 01:45:01 -6.55 -4.54 -540.585150 2 1 iter: 25 01:45:57 -7.00 -4.46 -540.585370 2 1 iter: 26 01:46:52 -6.93 -4.33 -540.585132 2 1 iter: 27 01:47:48 -7.06 -4.55 -540.585187 2 1 iter: 28 01:48:44 -7.47 -4.58 -540.585167 2 1 Converged after 28 iterations. Dipole moment: (-59.379772, -46.725175, -0.742168) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.718738 Potential: -595.013726 External: +0.000000 XC: -398.079676 Entropy (-ST): -1.688515 Local: +25.633755 -------------------------- Free energy: -541.429424 Extrapolated: -540.585167 Dipole-layer corrected work functions: 5.685597, 7.937271 eV Fermi level: -6.81143 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91147 0.48742 0 338 -6.86553 0.42136 0 339 -6.82914 0.36276 0 340 -6.73750 0.21544 1 337 -6.88549 0.45141 1 338 -6.83060 0.36518 1 339 -6.82220 0.35127 1 340 -6.80034 0.31486 Gap: 0.022 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00361 -0.30672 1 O -0.00007 0.00150 0.45265 2 O -0.45409 -0.00540 -0.66315 3 O 0.45405 -0.00540 -0.66313 4 O -0.00030 0.01101 -0.12370 5 O 0.00029 -0.01686 0.52701 6 O 0.02559 0.01151 -0.09538 7 O -0.02572 0.01155 -0.09522 8 O -0.00037 -0.03690 -0.10515 9 O -0.00014 -0.00563 -0.07319 10 O -0.04115 -0.03473 -0.01725 11 O 0.04199 -0.03571 -0.02274 12 O 0.00312 -0.02868 0.15529 13 O 0.38227 -0.80219 -0.45958 14 O 0.00003 -0.00283 -0.36603 15 O -0.00000 0.02251 0.43226 16 O -0.44826 0.00017 -0.65422 17 O 0.44828 0.00018 -0.65426 18 O -0.00004 0.05850 0.05711 19 O 0.00009 -0.05792 0.61256 20 O -0.05436 -0.00477 0.00026 21 O 0.05445 -0.00472 0.00039 22 O -0.00194 -0.09010 -0.07196 23 O -0.00039 -0.13976 -0.65838 24 O -0.11474 -0.00278 0.01713 25 O 0.11559 -0.00241 0.01286 26 O 0.00429 -0.45186 -0.09451 27 O 0.92738 -0.10879 -0.93876 28 O -0.87497 -0.08589 -0.87671 29 O 0.00006 -0.00203 -0.36668 30 O 0.00000 -0.02293 0.43453 31 O -0.45420 0.00529 -0.66346 32 O 0.45416 0.00530 -0.66346 33 O -0.00123 -0.07220 0.06771 34 O -0.00007 0.01999 0.62167 35 O 0.02549 -0.01972 -0.09541 36 O -0.02549 -0.01982 -0.09507 37 O -0.00522 0.08063 -0.07700 38 O -0.01082 0.11510 -0.70411 39 O -0.05000 0.04592 -0.01170 40 O 0.05083 0.04456 -0.01321 41 O 0.00013 0.44097 -0.14174 42 O 0.31538 0.68656 -0.35483 43 O -0.32047 0.68979 -0.35692 44 O -0.00008 0.00029 1.47212 45 O -0.00004 -0.00474 1.40585 46 O 0.00009 0.00726 1.40705 47 Ru 0.00004 -0.00026 1.62877 48 Ru 0.00015 0.06766 -2.40467 49 Ru 0.00037 -0.00860 -0.17211 50 Ru -0.00011 0.03382 -0.22507 51 Ru 0.00126 0.00582 -0.11867 52 Ru -0.00022 0.08942 0.33741 53 Ru 0.00055 -0.02621 0.24708 54 Ru -0.00005 -0.03933 0.03805 55 Ru 0.00001 -0.00608 1.64531 56 Ru -0.00002 -0.00239 -2.33848 57 Ru -0.00004 -0.18744 0.08962 58 Ru -0.00024 0.00468 -0.20685 59 Ru 0.00011 -0.00424 0.04890 60 Ru -0.00042 0.00016 0.59782 61 Ru 0.00003 0.00583 1.64586 62 Ru 0.00003 -0.06547 -2.40642 63 Ru -0.00012 0.17690 0.09250 64 Ru -0.00028 -0.02522 -0.22106 65 Ru 0.00056 -0.00187 0.03327 66 Ru -0.00023 -0.09606 0.36754 67 Ru -0.00079 0.02874 -0.00377 68 O -0.00493 0.04401 0.09358 69 O -0.37877 -0.77623 -0.45495 70 Ti -0.00735 -0.33862 3.26801 71 Ti 0.00159 0.29109 3.22308 72 Ti 0.00056 0.00285 -0.08900 73 O -0.01002 -0.09274 -1.39161 74 O -0.01221 0.72421 -1.37967 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197744 -0.004212 20.123352 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001028 -0.009467 23.409780 ( 0.0000, 0.0000, 0.0000) 9 O 3.197524 -0.004347 22.782124 ( 0.0000, 0.0000, 0.0000) 10 O 1.243720 1.535409 21.423386 ( 0.0000, 0.0000, 0.0000) 11 O 5.151681 1.535441 21.423567 ( 0.0000, 0.0000, 0.0000) 12 O -0.001397 -0.006847 25.741524 ( 0.0000, 0.0000, 0.0000) 13 O 4.444728 1.569721 24.730338 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197709 3.080826 20.158810 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000859 3.017877 23.398314 ( 0.0000, 0.0000, 0.0000) 23 O 3.198067 3.096424 22.574156 ( 0.0000, 0.0000, 0.0000) 24 O 1.238246 4.655933 21.423117 ( 0.0000, 0.0000, 0.0000) 25 O 5.157369 4.655732 21.423531 ( 0.0000, 0.0000, 0.0000) 26 O -0.002721 3.055009 26.003797 ( 0.0000, 0.0000, 0.0000) 27 O 4.481887 4.641883 24.698494 ( 0.0000, 0.0000, 0.0000) 28 O 1.907609 4.641658 24.691148 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197852 6.235649 20.159308 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000633 6.287903 23.404481 ( 0.0000, 0.0000, 0.0000) 38 O 3.199210 6.214254 22.576404 ( 0.0000, 0.0000, 0.0000) 39 O 1.243550 7.779536 21.422719 ( 0.0000, 0.0000, 0.0000) 40 O 5.151952 7.779732 21.422470 ( 0.0000, 0.0000, 0.0000) 41 O -0.001038 6.252671 26.007472 ( 0.0000, 0.0000, 0.0000) 42 O 4.437133 7.728557 24.745103 ( 0.0000, 0.0000, 0.0000) 43 O 1.956939 7.728704 24.745943 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000061 -0.005405 21.459232 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197729 1.496594 21.430673 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196860 -0.016720 24.914640 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001568 1.586595 24.753949 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000030 3.091681 21.467493 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197893 4.657862 21.373929 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000012 6.223063 21.468206 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197867 7.816854 21.430149 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000861 7.724158 24.754742 ( 0.0000, 0.0000, 0.0000) 68 O 3.198983 0.017103 26.590831 ( 0.0000, 0.0000, 0.0000) 69 O 1.948394 1.567801 24.729937 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196800 6.124693 24.730205 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195746 3.163470 24.724342 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001175 4.658038 25.078608 ( 0.0000, 0.0000, 0.0000) 73 O 3.198621 3.009476 26.467631 ( 0.0000, 0.0000, 0.0000) 74 O 3.198620 6.057811 26.471435 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:50:51 -1.67 +inf -542.195639 3 1 iter: 2 01:51:47 -1.26 -2.00 -644.181402 37 1 iter: 3 01:52:43 -1.46 -1.16 -542.081300 35 1 iter: 4 01:53:39 -2.29 -2.06 -541.912448 3 1 iter: 5 01:54:35 -2.91 -2.10 -541.287316 4 1 iter: 6 01:55:30 -3.19 -2.38 -541.072757 3 1 iter: 7 01:56:26 -2.89 -2.69 -541.013943 4 1 iter: 8 01:57:22 -3.67 -2.77 -540.993956 3 1 iter: 9 01:58:18 -3.83 -3.26 -540.997822 3 1 iter: 10 01:59:13 -4.07 -2.97 -540.990980 3 1 iter: 11 02:00:09 -3.98 -3.29 -540.993699 3 1 iter: 12 02:01:05 -4.26 -3.15 -540.987612 3 1 iter: 13 02:02:01 -4.53 -3.39 -540.991368 3 1 iter: 14 02:02:57 -4.77 -3.22 -540.989630 3 1 iter: 15 02:03:52 -5.05 -3.38 -540.988385 3 1 iter: 16 02:04:48 -5.20 -3.43 -540.986311 2 1 iter: 17 02:05:44 -5.40 -3.85 -540.986446 2 1 iter: 18 02:06:40 -5.70 -3.96 -540.986589 2 1 iter: 19 02:07:35 -5.71 -4.06 -540.986503 2 1 iter: 20 02:08:31 -6.01 -4.18 -540.986694 2 1 iter: 21 02:09:27 -5.99 -3.98 -540.986772 3 1 iter: 22 02:10:23 -6.05 -4.22 -540.986370 3 1 iter: 23 02:11:18 -6.33 -3.81 -540.986558 2 1 iter: 24 02:12:14 -6.62 -4.59 -540.986614 2 1 iter: 25 02:13:10 -6.87 -4.52 -540.986482 2 1 iter: 26 02:14:06 -7.14 -4.49 -540.986508 2 1 iter: 27 02:15:01 -7.56 -4.72 -540.986514 2 1 Converged after 27 iterations. Dipole moment: (-59.382826, -46.683235, -0.740914) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.509759 Potential: -597.244293 External: +0.000000 XC: -399.054053 Entropy (-ST): -1.663142 Local: +25.633645 -------------------------- Free energy: -541.818085 Extrapolated: -540.986514 Dipole-layer corrected work functions: 5.685889, 7.933759 eV Fermi level: -6.80982 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90845 0.48557 0 338 -6.85770 0.41164 0 339 -6.81974 0.34984 0 340 -6.73762 0.21796 1 337 -6.89179 0.46278 1 338 -6.83130 0.36899 1 339 -6.81912 0.34882 1 340 -6.79749 0.31281 Gap: 0.022 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00366 -0.30764 1 O -0.00006 0.00187 0.44910 2 O -0.45439 -0.00568 -0.66294 3 O 0.45434 -0.00568 -0.66292 4 O -0.00030 0.00891 -0.08080 5 O 0.00037 -0.01653 0.51917 6 O 0.02513 0.01446 -0.09823 7 O -0.02524 0.01449 -0.09805 8 O -0.00013 -0.04105 -0.09648 9 O -0.00015 -0.00918 -0.05387 10 O -0.03456 -0.03462 -0.01462 11 O 0.03525 -0.03541 -0.01945 12 O 0.00508 -0.02654 0.15869 13 O 0.31101 -0.72465 -0.46060 14 O 0.00003 -0.00162 -0.36609 15 O -0.00000 0.02226 0.44229 16 O -0.44814 0.00014 -0.65251 17 O 0.44815 0.00015 -0.65255 18 O -0.00005 0.07512 0.05508 19 O 0.00016 -0.06084 0.61094 20 O -0.05709 -0.00481 -0.00004 21 O 0.05718 -0.00476 0.00008 22 O -0.00085 -0.12197 -0.09634 23 O 0.00032 -0.13746 -0.62005 24 O -0.11338 -0.00372 0.03056 25 O 0.11415 -0.00329 0.02696 26 O 0.00490 -0.48406 -0.10086 27 O 0.85388 -0.09583 -0.84211 28 O -0.81408 -0.10188 -0.80322 29 O 0.00006 -0.00302 -0.36675 30 O 0.00001 -0.02224 0.44531 31 O -0.45446 0.00559 -0.66321 32 O 0.45442 0.00559 -0.66321 33 O -0.00105 -0.09013 0.06302 34 O 0.00003 0.02311 0.61911 35 O 0.02477 -0.02262 -0.09779 36 O -0.02477 -0.02270 -0.09747 37 O -0.00488 0.10595 -0.09442 38 O -0.00159 0.10337 -0.64813 39 O -0.04208 0.04663 -0.00987 40 O 0.04264 0.04518 -0.01123 41 O 0.00100 0.40538 -0.12625 42 O 0.28531 0.66633 -0.31960 43 O -0.29075 0.67358 -0.32101 44 O -0.00006 0.00034 1.47484 45 O -0.00003 -0.00624 1.40552 46 O 0.00009 0.00887 1.40657 47 Ru 0.00004 -0.00021 1.62999 48 Ru 0.00013 0.07181 -2.40598 49 Ru 0.00032 -0.00903 -0.16100 50 Ru -0.00013 0.03657 -0.22661 51 Ru 0.00090 0.00505 -0.12858 52 Ru -0.00006 0.06047 0.29742 53 Ru 0.00079 -0.03247 0.23745 54 Ru 0.00077 -0.04300 0.00324 55 Ru 0.00001 -0.00697 1.64496 56 Ru -0.00002 -0.00218 -2.34339 57 Ru -0.00004 -0.19086 0.10861 58 Ru -0.00026 0.00425 -0.20463 59 Ru -0.00002 -0.00200 0.05004 60 Ru -0.00023 -0.00853 0.52269 61 Ru 0.00003 0.00668 1.64543 62 Ru 0.00002 -0.07014 -2.40800 63 Ru -0.00014 0.17877 0.11183 64 Ru -0.00030 -0.02744 -0.22258 65 Ru 0.00026 -0.00384 0.03530 66 Ru -0.00023 -0.06188 0.32315 67 Ru -0.00109 0.04119 -0.03637 68 O -0.00328 0.04195 0.10128 69 O -0.30710 -0.69999 -0.45129 70 Ti -0.00628 -0.21429 2.74158 71 Ti 0.00489 0.16478 2.63037 72 Ti -0.00019 0.00554 -0.09307 73 O 0.00394 -0.11107 -0.78663 74 O -0.01086 0.67371 -0.75118 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197740 -0.004058 20.122324 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001035 -0.010115 23.408332 ( 0.0000, 0.0000, 0.0000) 9 O 3.197520 -0.004510 22.781708 ( 0.0000, 0.0000, 0.0000) 10 O 1.243178 1.534836 21.423167 ( 0.0000, 0.0000, 0.0000) 11 O 5.152234 1.534860 21.423279 ( 0.0000, 0.0000, 0.0000) 12 O -0.001310 -0.007279 25.744355 ( 0.0000, 0.0000, 0.0000) 13 O 4.449054 1.558604 24.723176 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197709 3.082192 20.159743 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000868 3.015798 23.396873 ( 0.0000, 0.0000, 0.0000) 23 O 3.198062 3.094334 22.566182 ( 0.0000, 0.0000, 0.0000) 24 O 1.236312 4.655876 21.423652 ( 0.0000, 0.0000, 0.0000) 25 O 5.159309 4.655684 21.424015 ( 0.0000, 0.0000, 0.0000) 26 O -0.002636 3.048042 26.002659 ( 0.0000, 0.0000, 0.0000) 27 O 4.495065 4.640422 24.685857 ( 0.0000, 0.0000, 0.0000) 28 O 1.895051 4.640087 24.679102 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197837 6.234071 20.160383 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000704 6.289650 23.403126 ( 0.0000, 0.0000, 0.0000) 38 O 3.199165 6.215866 22.567979 ( 0.0000, 0.0000, 0.0000) 39 O 1.242909 7.780310 21.422561 ( 0.0000, 0.0000, 0.0000) 40 O 5.152598 7.780483 21.422290 ( 0.0000, 0.0000, 0.0000) 41 O -0.001024 6.258524 26.005777 ( 0.0000, 0.0000, 0.0000) 42 O 4.441135 7.738768 24.740194 ( 0.0000, 0.0000, 0.0000) 43 O 1.952842 7.739009 24.741015 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000049 -0.005337 21.457138 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197728 1.497502 21.435443 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196872 -0.017158 24.917025 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001542 1.584960 24.752725 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000030 3.091617 21.468167 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197890 4.657747 21.382570 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000015 6.223035 21.468643 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197862 7.815850 21.435380 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000879 7.725721 24.753053 ( 0.0000, 0.0000, 0.0000) 68 O 3.198941 0.017736 26.593479 ( 0.0000, 0.0000, 0.0000) 69 O 1.944113 1.557065 24.722935 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196711 6.122507 24.770145 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195839 3.164346 24.762607 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001183 4.658135 25.076906 ( 0.0000, 0.0000, 0.0000) 73 O 3.198683 3.007533 26.455637 ( 0.0000, 0.0000, 0.0000) 74 O 3.198441 6.069041 26.459686 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:17:09 -1.65 +inf -542.397664 3 1 iter: 2 02:18:05 -1.35 -2.03 -629.175145 35 1 iter: 3 02:19:01 -1.58 -1.22 -541.419009 36 1 iter: 4 02:19:57 -2.42 -2.58 -541.466619 3 1 iter: 5 02:20:53 -2.96 -2.47 -541.369683 3 1 iter: 6 02:21:49 -3.21 -2.72 -541.317345 3 1 iter: 7 02:22:45 -3.35 -3.08 -541.305697 3 1 iter: 8 02:23:41 -3.93 -3.07 -541.303408 3 1 iter: 9 02:24:37 -3.84 -3.22 -541.306878 3 1 iter: 10 02:25:33 -3.92 -3.00 -541.301597 3 1 iter: 11 02:26:29 -4.24 -3.20 -541.299768 2 1 iter: 12 02:27:25 -4.44 -3.31 -541.297030 3 1 iter: 13 02:28:21 -4.74 -3.46 -541.297608 3 1 iter: 14 02:29:18 -5.03 -3.50 -541.296540 3 1 iter: 15 02:30:14 -5.45 -3.80 -541.296943 3 1 iter: 16 02:31:10 -5.84 -3.93 -541.296776 3 1 iter: 17 02:32:06 -5.80 -3.82 -541.296862 2 1 iter: 18 02:33:02 -5.73 -4.12 -541.296804 2 1 iter: 19 02:33:58 -5.87 -4.03 -541.296993 2 1 iter: 20 02:34:54 -6.16 -4.21 -541.296920 2 1 iter: 21 02:35:50 -6.35 -4.08 -541.296974 2 1 iter: 22 02:36:46 -6.64 -4.43 -541.296886 2 1 iter: 23 02:37:41 -6.76 -4.09 -541.296938 2 1 iter: 24 02:38:38 -6.96 -4.66 -541.296877 2 1 iter: 25 02:39:34 -7.07 -4.61 -541.296913 2 1 iter: 26 02:40:30 -7.07 -4.72 -541.296869 2 1 iter: 27 02:41:26 -7.34 -4.51 -541.296882 2 1 iter: 28 02:42:22 -7.58 -4.88 -541.296843 2 1 Converged after 28 iterations. Dipole moment: (-59.389737, -46.617917, -0.738980) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.745718 Potential: -599.750085 External: +0.000000 XC: -400.095799 Entropy (-ST): -1.642333 Local: +25.624490 -------------------------- Free energy: -542.118009 Extrapolated: -541.296843 Dipole-layer corrected work functions: 5.685834, 7.927835 eV Fermi level: -6.80683 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.90442 0.48419 0 338 -6.84951 0.40340 0 339 -6.80790 0.33511 0 340 -6.73679 0.22115 1 337 -6.89835 0.47604 1 338 -6.83051 0.37261 1 339 -6.81580 0.34827 1 340 -6.79237 0.30927 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=340, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00373 -0.30868 1 O -0.00005 0.00224 0.44710 2 O -0.45479 -0.00599 -0.66256 3 O 0.45474 -0.00599 -0.66254 4 O -0.00031 0.00663 -0.03331 5 O 0.00046 -0.01598 0.50786 6 O 0.02445 0.01740 -0.10054 7 O -0.02456 0.01742 -0.10035 8 O 0.00046 -0.04577 -0.08832 9 O -0.00021 -0.01242 -0.04120 10 O -0.02503 -0.03400 -0.01376 11 O 0.02552 -0.03458 -0.01791 12 O 0.00652 -0.01799 0.15074 13 O 0.22434 -0.65995 -0.40971 14 O 0.00003 -0.00065 -0.36585 15 O -0.00000 0.02090 0.45339 16 O -0.44816 0.00010 -0.65089 17 O 0.44817 0.00012 -0.65093 18 O -0.00010 0.08889 0.04653 19 O 0.00022 -0.06396 0.60810 20 O -0.05892 -0.00487 -0.00125 21 O 0.05900 -0.00484 -0.00114 22 O 0.00051 -0.15679 -0.12678 23 O -0.00054 -0.11989 -0.55917 24 O -0.10564 -0.00612 0.04518 25 O 0.10676 -0.00583 0.04225 26 O 0.00469 -0.49130 -0.11342 27 O 0.73222 -0.10654 -0.76765 28 O -0.68706 -0.11337 -0.74328 29 O 0.00006 -0.00364 -0.36648 30 O 0.00002 -0.02049 0.45682 31 O -0.45487 0.00594 -0.66279 32 O 0.45483 0.00594 -0.66279 33 O -0.00085 -0.10665 0.05053 34 O 0.00012 0.02667 0.61505 35 O 0.02375 -0.02553 -0.09960 36 O -0.02376 -0.02560 -0.09930 37 O -0.00423 0.13749 -0.11209 38 O 0.00049 0.09941 -0.61377 39 O -0.03139 0.04583 -0.01000 40 O 0.03184 0.04447 -0.01128 41 O 0.00140 0.38816 -0.11426 42 O 0.24585 0.64569 -0.29970 43 O -0.25081 0.65146 -0.29853 44 O -0.00006 0.00044 1.47854 45 O -0.00003 -0.00791 1.40660 46 O 0.00009 0.01060 1.40758 47 Ru 0.00004 -0.00015 1.63131 48 Ru 0.00012 0.07488 -2.40744 49 Ru 0.00030 -0.00965 -0.14939 50 Ru -0.00015 0.03999 -0.22876 51 Ru 0.00059 0.00364 -0.13535 52 Ru -0.00000 0.01785 0.23465 53 Ru 0.00036 -0.02826 0.24638 54 Ru 0.00181 -0.03491 -0.01737 55 Ru 0.00002 -0.00813 1.64475 56 Ru -0.00003 -0.00206 -2.34850 57 Ru -0.00004 -0.19115 0.12978 58 Ru -0.00025 0.00379 -0.20289 59 Ru 0.00001 -0.00159 0.04870 60 Ru -0.00005 -0.01130 0.41463 61 Ru 0.00003 0.00782 1.64513 62 Ru -0.00000 -0.07366 -2.40963 63 Ru -0.00016 0.17757 0.13428 64 Ru -0.00031 -0.03045 -0.22466 65 Ru 0.00003 -0.00401 0.03550 66 Ru -0.00015 -0.02019 0.25661 67 Ru -0.00122 0.04961 -0.05641 68 O -0.00250 0.04231 0.09182 69 O -0.22142 -0.65646 -0.39723 70 Ti -0.00380 -0.16272 1.70362 71 Ti 0.00332 0.17858 1.68389 72 Ti -0.00010 0.00939 -0.08126 73 O -0.00217 -0.12491 -0.01730 74 O -0.01006 0.59807 0.15597 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197734 -0.003859 20.121564 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001034 -0.011111 23.406387 ( 0.0000, 0.0000, 0.0000) 9 O 3.197513 -0.004781 22.781326 ( 0.0000, 0.0000, 0.0000) 10 O 1.242550 1.534028 21.422854 ( 0.0000, 0.0000, 0.0000) 11 O 5.152875 1.534043 21.422879 ( 0.0000, 0.0000, 0.0000) 12 O -0.001166 -0.007741 25.748342 ( 0.0000, 0.0000, 0.0000) 13 O 4.453420 1.544197 24.713981 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197707 3.084336 20.160953 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000858 3.012340 23.394488 ( 0.0000, 0.0000, 0.0000) 23 O 3.198034 3.091604 22.556786 ( 0.0000, 0.0000, 0.0000) 24 O 1.233667 4.655756 21.424630 ( 0.0000, 0.0000, 0.0000) 25 O 5.161968 4.655573 21.424931 ( 0.0000, 0.0000, 0.0000) 26 O -0.002498 3.038417 26.000925 ( 0.0000, 0.0000, 0.0000) 27 O 4.511676 4.638050 24.668846 ( 0.0000, 0.0000, 0.0000) 28 O 1.879731 4.637606 24.662819 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197819 6.231586 20.161724 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000794 6.292597 23.401098 ( 0.0000, 0.0000, 0.0000) 38 O 3.199107 6.218017 22.557465 ( 0.0000, 0.0000, 0.0000) 39 O 1.242164 7.781397 21.422319 ( 0.0000, 0.0000, 0.0000) 40 O 5.153351 7.781541 21.422017 ( 0.0000, 0.0000, 0.0000) 41 O -0.001011 6.266339 26.003666 ( 0.0000, 0.0000, 0.0000) 42 O 4.446139 7.752954 24.733487 ( 0.0000, 0.0000, 0.0000) 43 O 1.947705 7.753288 24.734336 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000038 -0.005266 21.454127 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197727 1.498136 21.441288 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196889 -0.017601 24.920276 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001484 1.582321 24.750300 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000031 3.091492 21.469029 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197892 4.657532 21.393375 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000016 6.223028 21.469175 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197859 7.815080 21.441782 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000911 7.728469 24.750051 ( 0.0000, 0.0000, 0.0000) 68 O 3.198887 0.018655 26.597338 ( 0.0000, 0.0000, 0.0000) 69 O 1.939749 1.542746 24.714039 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196632 6.120697 24.810104 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195961 3.165633 24.801418 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001200 4.658334 25.074694 ( 0.0000, 0.0000, 0.0000) 73 O 3.198631 3.004457 26.449811 ( 0.0000, 0.0000, 0.0000) 74 O 3.198237 6.083901 26.456802 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:44:29 -1.60 +inf -541.833735 3 1 iter: 2 02:45:24 -1.86 -2.31 -568.773821 4 1 iter: 3 02:46:20 -2.16 -1.44 -541.656306 4 1 iter: 4 02:47:16 -2.71 -2.54 -541.537016 3 1 iter: 5 02:48:12 -3.10 -3.04 -541.544417 2 1 iter: 6 02:49:07 -3.38 -2.83 -541.543399 3 1 iter: 7 02:50:03 -3.93 -2.82 -541.523732 3 1 iter: 8 02:50:59 -3.85 -3.20 -541.519003 3 1 iter: 9 02:51:55 -3.87 -3.26 -541.517980 3 1 iter: 10 02:52:50 -4.18 -3.29 -541.518820 2 1 iter: 11 02:53:46 -4.50 -3.23 -541.516255 3 1 iter: 12 02:54:42 -4.84 -3.57 -541.515973 3 1 iter: 13 02:55:38 -5.04 -3.55 -541.516828 3 1 iter: 14 02:56:33 -5.34 -3.53 -541.516246 3 1 iter: 15 02:57:29 -5.51 -3.68 -541.516167 2 1 iter: 16 02:58:25 -5.85 -3.79 -541.515951 2 1 iter: 17 02:59:21 -6.16 -4.04 -541.516026 2 1 iter: 18 03:00:17 -5.95 -4.09 -541.516345 2 1 iter: 19 03:01:13 -6.19 -3.77 -541.516074 3 1 iter: 20 03:02:09 -6.14 -4.16 -541.516125 2 1 iter: 21 03:03:05 -6.35 -4.15 -541.516110 2 1 iter: 22 03:04:00 -6.68 -4.18 -541.516040 2 1 iter: 23 03:04:56 -7.03 -4.40 -541.516062 2 1 iter: 24 03:05:52 -7.57 -4.64 -541.516036 2 1 Converged after 24 iterations. Dipole moment: (-59.403120, -46.534158, -0.733888) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +436.917145 Potential: -602.110429 External: +0.000000 XC: -401.121951 Entropy (-ST): -1.625511 Local: +25.611954 -------------------------- Free energy: -542.328791 Extrapolated: -541.516036 Dipole-layer corrected work functions: 5.685752, 7.912305 eV Fermi level: -6.79903 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89590 0.48324 0 338 -6.83651 0.39508 0 339 -6.78989 0.31811 0 340 -6.73199 0.22560 1 337 -6.89954 0.48805 1 338 -6.82599 0.37799 1 339 -6.80866 0.34937 1 340 -6.78153 0.30424 No gap Forces in eV/Ang: 0 O -0.00001 -0.00378 -0.30995 1 O -0.00003 0.00262 0.44787 2 O -0.45500 -0.00578 -0.66289 3 O 0.45495 -0.00577 -0.66287 4 O -0.00032 0.00424 0.02418 5 O 0.00056 -0.01515 0.49154 6 O 0.02304 0.02081 -0.10229 7 O -0.02315 0.02081 -0.10210 8 O 0.00082 -0.04890 -0.08581 9 O -0.00017 -0.01663 -0.02918 10 O -0.00932 -0.02969 -0.01238 11 O 0.00950 -0.02996 -0.01554 12 O 0.00506 -0.00232 0.10817 13 O 0.12582 -0.61912 -0.36862 14 O 0.00003 0.00021 -0.36568 15 O -0.00000 0.01923 0.46715 16 O -0.44788 0.00009 -0.65004 17 O 0.44790 0.00010 -0.65007 18 O -0.00011 0.10117 0.04369 19 O 0.00029 -0.06756 0.60412 20 O -0.06005 -0.00500 -0.00449 21 O 0.06012 -0.00497 -0.00439 22 O 0.00339 -0.19187 -0.15282 23 O -0.00139 -0.09926 -0.40308 24 O -0.09008 -0.00913 0.06745 25 O 0.09120 -0.00881 0.06493 26 O 0.00699 -0.39882 -0.13095 27 O 0.50040 -0.06954 -0.65264 28 O -0.48322 -0.05068 -0.61262 29 O 0.00005 -0.00399 -0.36629 30 O 0.00004 -0.01826 0.47072 31 O -0.45509 0.00574 -0.66310 32 O 0.45506 0.00574 -0.66310 33 O -0.00060 -0.12139 0.03730 34 O 0.00023 0.03088 0.60987 35 O 0.02194 -0.02893 -0.10088 36 O -0.02195 -0.02898 -0.10061 37 O -0.00245 0.17616 -0.12850 38 O -0.01080 0.09406 -0.42827 39 O -0.01423 0.03921 -0.00994 40 O 0.01454 0.03801 -0.01108 41 O 0.00088 0.37110 -0.12976 42 O 0.10854 0.51658 -0.29621 43 O -0.10881 0.51451 -0.29447 44 O -0.00005 0.00051 1.48255 45 O -0.00002 -0.00869 1.40824 46 O 0.00009 0.01151 1.40915 47 Ru 0.00004 -0.00015 1.63260 48 Ru 0.00011 0.07815 -2.40861 49 Ru 0.00027 -0.01034 -0.13323 50 Ru -0.00016 0.04632 -0.23164 51 Ru 0.00029 0.00156 -0.13254 52 Ru 0.00006 -0.04320 0.12414 53 Ru -0.00075 -0.00326 0.26075 54 Ru 0.00214 -0.03057 -0.02628 55 Ru 0.00002 -0.00840 1.64426 56 Ru -0.00003 -0.00195 -2.35506 57 Ru -0.00004 -0.18694 0.15830 58 Ru -0.00024 0.00319 -0.20056 59 Ru 0.00007 -0.00367 0.03471 60 Ru 0.00011 -0.01997 0.21426 61 Ru 0.00003 0.00815 1.64457 62 Ru -0.00002 -0.07740 -2.41097 63 Ru -0.00020 0.17152 0.16462 64 Ru -0.00031 -0.03641 -0.22747 65 Ru -0.00007 -0.00153 0.02462 66 Ru -0.00007 0.04362 0.13234 67 Ru -0.00126 0.06467 -0.06341 68 O -0.00197 0.03651 0.06473 69 O -0.12313 -0.60479 -0.36937 70 Ti -0.00319 -0.08936 0.55837 71 Ti 0.00567 0.11358 0.46766 72 Ti 0.00243 0.01646 -0.03118 73 O -0.00552 -0.14596 0.99467 74 O -0.00751 0.48181 1.13564 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197725 -0.003585 20.121333 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001025 -0.012644 23.403457 ( 0.0000, 0.0000, 0.0000) 9 O 3.197504 -0.005247 22.780884 ( 0.0000, 0.0000, 0.0000) 10 O 1.241894 1.532910 21.422393 ( 0.0000, 0.0000, 0.0000) 11 O 5.153546 1.532917 21.422305 ( 0.0000, 0.0000, 0.0000) 12 O -0.000992 -0.008115 25.753470 ( 0.0000, 0.0000, 0.0000) 13 O 4.457884 1.523566 24.701051 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197704 3.087693 20.162759 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000788 3.006660 23.390650 ( 0.0000, 0.0000, 0.0000) 23 O 3.197969 3.087812 22.546579 ( 0.0000, 0.0000, 0.0000) 24 O 1.230015 4.655522 21.426481 ( 0.0000, 0.0000, 0.0000) 25 O 5.165644 4.655351 21.426693 ( 0.0000, 0.0000, 0.0000) 26 O -0.002220 3.026393 25.998025 ( 0.0000, 0.0000, 0.0000) 27 O 4.531942 4.635215 24.645147 ( 0.0000, 0.0000, 0.0000) 28 O 1.861143 4.635222 24.640762 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197796 6.227679 20.163505 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000892 6.297637 23.397973 ( 0.0000, 0.0000, 0.0000) 38 O 3.198740 6.221053 22.546321 ( 0.0000, 0.0000, 0.0000) 39 O 1.241361 7.782879 21.421942 ( 0.0000, 0.0000, 0.0000) 40 O 5.154168 7.782983 21.421594 ( 0.0000, 0.0000, 0.0000) 41 O -0.001021 6.277593 26.000178 ( 0.0000, 0.0000, 0.0000) 42 O 4.450871 7.771540 24.723353 ( 0.0000, 0.0000, 0.0000) 43 O 1.942872 7.771836 24.724261 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000027 -0.005198 21.449812 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197726 1.498002 21.448007 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196897 -0.017626 24.925285 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001393 1.578087 24.746397 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000034 3.091216 21.469961 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197899 4.657022 21.405935 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000014 6.223105 21.469653 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197857 7.815105 21.449004 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000963 7.733152 24.745379 ( 0.0000, 0.0000, 0.0000) 68 O 3.198804 0.019922 26.602704 ( 0.0000, 0.0000, 0.0000) 69 O 1.935241 1.522456 24.701281 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196522 6.119663 24.850091 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196213 3.166168 24.837562 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001177 4.658763 25.072474 ( 0.0000, 0.0000, 0.0000) 73 O 3.198455 2.999392 26.458095 ( 0.0000, 0.0000, 0.0000) 74 O 3.198020 6.103994 26.468644 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:07:58 -1.54 +inf -541.973820 4 1 iter: 2 03:08:54 -1.95 -2.44 -556.455998 3 1 iter: 3 03:09:50 -2.33 -1.50 -541.827020 4 1 iter: 4 03:10:46 -2.70 -2.57 -541.829416 3 1 iter: 5 03:11:42 -3.38 -2.51 -541.719152 3 1 iter: 6 03:12:37 -3.48 -2.86 -541.710408 4 1 iter: 7 03:13:33 -3.74 -2.80 -541.695909 3 1 iter: 8 03:14:29 -3.69 -2.92 -541.706094 3 1 iter: 9 03:15:25 -3.87 -2.80 -541.681705 3 1 iter: 10 03:16:20 -4.03 -3.13 -541.678032 3 1 iter: 11 03:17:16 -4.17 -3.29 -541.686046 3 1 iter: 12 03:18:12 -4.26 -3.02 -541.676941 3 1 iter: 13 03:19:07 -4.51 -3.43 -541.678828 2 1 iter: 14 03:20:03 -4.86 -3.27 -541.676219 3 1 iter: 15 03:20:59 -5.16 -3.62 -541.678172 3 1 iter: 16 03:21:55 -5.27 -3.33 -541.677537 2 1 iter: 17 03:22:51 -5.35 -3.41 -541.677251 3 1 iter: 18 03:23:46 -5.61 -3.43 -541.676406 3 1 iter: 19 03:24:42 -5.69 -3.66 -541.676437 2 1 iter: 20 03:25:37 -4.81 -3.61 -541.680703 3 1 iter: 21 03:26:33 -5.32 -3.26 -541.675895 3 1 iter: 22 03:27:29 -5.90 -4.21 -541.675938 2 1 iter: 23 03:28:25 -5.95 -4.31 -541.676078 2 1 iter: 24 03:29:20 -6.32 -3.94 -541.676033 2 1 iter: 25 03:30:16 -6.63 -4.10 -541.675942 2 1 iter: 26 03:31:12 -6.89 -4.26 -541.675893 2 1 iter: 27 03:32:07 -6.94 -4.61 -541.675885 2 1 iter: 28 03:33:03 -7.47 -4.64 -541.675903 2 1 Converged after 28 iterations. Dipole moment: (-59.428835, -46.450626, -0.724653) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +438.723203 Potential: -603.380545 External: +0.000000 XC: -401.812416 Entropy (-ST): -1.615006 Local: +25.601357 -------------------------- Free energy: -542.483406 Extrapolated: -541.675903 Dipole-layer corrected work functions: 5.686168, 7.884702 eV Fermi level: -6.78543 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.88162 0.48233 0 338 -6.81728 0.38596 0 339 -6.76549 0.30019 0 340 -6.72235 0.23155 1 337 -6.89151 0.49522 1 338 -6.81699 0.38549 1 339 -6.79575 0.35050 1 340 -6.76400 0.29775 No gap Forces in eV/Ang: 0 O -0.00001 -0.00394 -0.31181 1 O -0.00002 0.00252 0.45256 2 O -0.45617 -0.00606 -0.66274 3 O 0.45613 -0.00606 -0.66272 4 O -0.00027 -0.00004 0.08180 5 O 0.00066 -0.01418 0.46934 6 O 0.02108 0.02436 -0.10208 7 O -0.02115 0.02436 -0.10189 8 O 0.00176 -0.04982 -0.09248 9 O -0.00021 -0.02248 -0.02983 10 O 0.01271 -0.02224 -0.01554 11 O -0.01301 -0.02206 -0.01716 12 O 0.00045 0.00482 0.02984 13 O -0.04395 -0.34150 -0.29466 14 O 0.00003 0.00091 -0.36561 15 O 0.00002 0.01594 0.48286 16 O -0.44864 0.00028 -0.64910 17 O 0.44864 0.00029 -0.64912 18 O 0.00001 0.10619 0.03059 19 O 0.00035 -0.07171 0.60036 20 O -0.05953 -0.00512 -0.00977 21 O 0.05959 -0.00509 -0.00969 22 O 0.00460 -0.20690 -0.13858 23 O -0.00034 -0.08907 -0.20100 24 O -0.05510 -0.00990 0.09342 25 O 0.05494 -0.00895 0.09107 26 O 0.00903 -0.32169 -0.15880 27 O 0.08627 0.01731 -0.44150 28 O -0.08029 0.01729 -0.42628 29 O 0.00004 -0.00396 -0.36655 30 O 0.00004 -0.01398 0.48612 31 O -0.45631 0.00584 -0.66290 32 O 0.45628 0.00584 -0.66290 33 O -0.00028 -0.11934 0.01023 34 O 0.00037 0.03556 0.60509 35 O 0.01925 -0.03254 -0.10005 36 O -0.01926 -0.03260 -0.09980 37 O 0.00011 0.22146 -0.13743 38 O -0.00839 0.07849 -0.17051 39 O 0.01019 0.02559 -0.01606 40 O -0.01046 0.02440 -0.01673 41 O 0.00029 0.27819 -0.14849 42 O -0.09651 0.28778 -0.19718 43 O 0.09815 0.28979 -0.19855 44 O -0.00004 0.00012 1.48392 45 O -0.00002 -0.01015 1.40881 46 O 0.00007 0.01353 1.40939 47 Ru 0.00004 -0.00069 1.63510 48 Ru 0.00008 0.07916 -2.41364 49 Ru 0.00018 -0.01109 -0.11669 50 Ru -0.00020 0.05439 -0.23838 51 Ru 0.00015 -0.00092 -0.11896 52 Ru 0.00023 -0.11925 -0.03079 53 Ru -0.00144 0.00814 0.24376 54 Ru 0.00238 -0.03279 -0.04097 55 Ru 0.00002 -0.00937 1.64472 56 Ru -0.00003 -0.00132 -2.36349 57 Ru -0.00010 -0.17680 0.19350 58 Ru -0.00021 0.00284 -0.20051 59 Ru 0.00037 -0.01080 0.00481 60 Ru -0.00031 -0.01712 -0.04142 61 Ru 0.00003 0.00973 1.64519 62 Ru -0.00001 -0.07942 -2.41691 63 Ru -0.00020 0.15958 0.20221 64 Ru -0.00032 -0.04442 -0.23436 65 Ru 0.00024 0.00683 0.00355 66 Ru -0.00046 0.10955 -0.03080 67 Ru -0.00082 0.08004 -0.07628 68 O 0.00019 0.02285 0.03762 69 O 0.04612 -0.33554 -0.28889 70 Ti 0.00336 0.00293 -0.31538 71 Ti 0.00662 0.05202 -0.26973 72 Ti 0.00768 0.03200 0.07333 73 O 0.00018 -0.15949 1.60490 74 O -0.00222 0.30577 1.83789 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197713 -0.003294 20.122254 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000991 -0.014798 23.399169 ( 0.0000, 0.0000, 0.0000) 9 O 3.197491 -0.006024 22.780145 ( 0.0000, 0.0000, 0.0000) 10 O 1.241494 1.531534 21.421664 ( 0.0000, 0.0000, 0.0000) 11 O 5.153957 1.531539 21.421452 ( 0.0000, 0.0000, 0.0000) 12 O -0.000866 -0.008449 25.758716 ( 0.0000, 0.0000, 0.0000) 13 O 4.460086 1.501321 24.684801 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197702 3.092432 20.164987 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000661 2.998465 23.385714 ( 0.0000, 0.0000, 0.0000) 23 O 3.197898 3.082709 22.537262 ( 0.0000, 0.0000, 0.0000) 24 O 1.225768 4.655176 21.429655 ( 0.0000, 0.0000, 0.0000) 25 O 5.169896 4.655038 21.429744 ( 0.0000, 0.0000, 0.0000) 26 O -0.001770 3.011683 25.993276 ( 0.0000, 0.0000, 0.0000) 27 O 4.550377 4.633296 24.616744 ( 0.0000, 0.0000, 0.0000) 28 O 1.844930 4.633560 24.614209 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197772 6.222337 20.165355 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000968 6.305686 23.393485 ( 0.0000, 0.0000, 0.0000) 38 O 3.198245 6.224882 22.537103 ( 0.0000, 0.0000, 0.0000) 39 O 1.240807 7.784610 21.421263 ( 0.0000, 0.0000, 0.0000) 40 O 5.154728 7.784661 21.420863 ( 0.0000, 0.0000, 0.0000) 41 O -0.001057 6.291155 25.994805 ( 0.0000, 0.0000, 0.0000) 42 O 4.452630 7.792025 24.711424 ( 0.0000, 0.0000, 0.0000) 43 O 1.941027 7.792346 24.712345 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000013 -0.005162 21.444184 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197728 1.496055 21.453739 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196895 -0.017302 24.932003 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001262 1.572088 24.740730 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000044 3.090643 21.470528 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197900 4.656360 21.417447 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000018 6.223424 21.469784 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197846 7.816693 21.455202 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001026 7.740064 24.738692 ( 0.0000, 0.0000, 0.0000) 68 O 3.198732 0.021375 26.609460 ( 0.0000, 0.0000, 0.0000) 69 O 1.932938 1.500485 24.685407 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196518 6.120353 24.886263 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196601 3.165601 24.871181 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001021 4.659725 25.071941 ( 0.0000, 0.0000, 0.0000) 73 O 3.198317 2.991993 26.483151 ( 0.0000, 0.0000, 0.0000) 74 O 3.197865 6.127817 26.500776 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:35:10 -1.48 +inf -543.064229 36 1 iter: 2 03:36:05 -1.45 -2.11 -612.412302 4 1 iter: 3 03:37:01 -1.89 -1.20 -548.582154 34 1 iter: 4 03:37:57 -1.86 -1.73 -542.525214 3 1 iter: 5 03:38:53 -2.64 -2.18 -542.048167 4 1 iter: 6 03:39:48 -3.32 -2.48 -541.923952 4 1 iter: 7 03:40:44 -3.61 -2.73 -541.896373 3 1 iter: 8 03:41:40 -3.29 -2.80 -541.889382 4 1 iter: 9 03:42:36 -3.51 -2.66 -541.865807 2 1 iter: 10 03:43:31 -3.42 -2.68 -541.903413 3 1 iter: 11 03:44:27 -3.63 -2.60 -541.832982 3 1 iter: 12 03:45:23 -3.84 -2.86 -541.834611 3 1 iter: 13 03:46:18 -3.99 -2.83 -541.814979 3 1 iter: 14 03:47:14 -4.28 -3.05 -541.809773 2 1 iter: 15 03:48:10 -4.18 -3.21 -541.806368 3 1 iter: 16 03:49:06 -4.44 -3.47 -541.807554 2 1 iter: 17 03:50:02 -4.91 -3.36 -541.805992 3 1 iter: 18 03:50:58 -5.14 -3.71 -541.805822 2 1 iter: 19 03:51:53 -5.42 -3.70 -541.805608 2 1 iter: 20 03:52:49 -5.67 -3.99 -541.805595 3 1 iter: 21 03:53:45 -5.92 -3.88 -541.805454 3 1 iter: 22 03:54:41 -6.26 -4.14 -541.805469 2 1 iter: 23 03:55:36 -6.28 -4.13 -541.805518 2 1 iter: 24 03:56:32 -6.41 -4.34 -541.805519 2 1 iter: 25 03:57:28 -6.70 -4.34 -541.805599 2 1 iter: 26 03:58:24 -7.25 -4.42 -541.805575 2 1 iter: 27 03:59:19 -7.17 -4.58 -541.805619 2 1 iter: 28 04:00:15 -7.63 -4.47 -541.805618 2 1 Converged after 28 iterations. Dipole moment: (-59.471772, -46.323098, -0.717074) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +437.726556 Potential: -602.479985 External: +0.000000 XC: -401.823837 Entropy (-ST): -1.609606 Local: +25.576451 -------------------------- Free energy: -542.610421 Extrapolated: -541.805618 Dipole-layer corrected work functions: 5.686328, 7.861868 eV Fermi level: -6.77410 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.87012 0.48211 0 338 -6.79978 0.37591 0 339 -6.74471 0.28470 0 340 -6.71541 0.23823 1 337 -6.88035 0.49545 1 338 -6.81007 0.39265 1 339 -6.78486 0.35125 1 340 -6.74942 0.29241 No gap Forces in eV/Ang: 0 O -0.00000 -0.00389 -0.31133 1 O 0.00000 0.00297 0.45965 2 O -0.45677 -0.00549 -0.66389 3 O 0.45673 -0.00548 -0.66388 4 O -0.00019 -0.00494 0.09184 5 O 0.00075 -0.01301 0.44110 6 O 0.01796 0.02791 -0.09770 7 O -0.01798 0.02790 -0.09753 8 O 0.00318 -0.03714 -0.09423 9 O -0.00036 -0.02856 -0.04460 10 O 0.03443 -0.01280 -0.02452 11 O -0.03493 -0.01223 -0.02454 12 O -0.00351 0.00327 -0.06830 13 O -0.17371 -0.06273 -0.15180 14 O 0.00002 0.00128 -0.36487 15 O 0.00005 0.01289 0.49694 16 O -0.44893 0.00016 -0.64971 17 O 0.44893 0.00016 -0.64972 18 O 0.00015 0.09053 0.00109 19 O 0.00044 -0.07494 0.59523 20 O -0.05702 -0.00558 -0.01689 21 O 0.05707 -0.00554 -0.01682 22 O 0.00241 -0.20529 -0.08964 23 O -0.00019 -0.03960 0.03459 24 O -0.00275 -0.00610 0.11141 25 O 0.00137 -0.00512 0.10885 26 O 0.01394 -0.19173 -0.20227 27 O -0.39061 0.06330 -0.20421 28 O 0.37274 0.06204 -0.17928 29 O 0.00002 -0.00388 -0.36544 30 O 0.00004 -0.01052 0.49963 31 O -0.45694 0.00537 -0.66414 32 O 0.45690 0.00537 -0.66413 33 O 0.00009 -0.09276 -0.02137 34 O 0.00054 0.03888 0.59924 35 O 0.01574 -0.03582 -0.09536 36 O -0.01573 -0.03589 -0.09515 37 O 0.00745 0.26928 -0.17064 38 O -0.00134 0.05068 0.01911 39 O 0.03752 0.00645 -0.02888 40 O -0.03846 0.00505 -0.02867 41 O 0.00215 0.04545 -0.14519 42 O -0.22873 0.01430 -0.09034 43 O 0.23397 0.01075 -0.09758 44 O -0.00002 0.00062 1.48469 45 O -0.00000 -0.01023 1.40909 46 O 0.00003 0.01322 1.40994 47 Ru 0.00004 -0.00043 1.63492 48 Ru 0.00004 0.08047 -2.41556 49 Ru 0.00007 -0.01127 -0.10342 50 Ru -0.00024 0.06692 -0.24923 51 Ru -0.00003 -0.00363 -0.09106 52 Ru 0.00040 -0.15436 -0.16376 53 Ru -0.00199 0.03184 0.21733 54 Ru 0.00151 -0.01311 -0.06127 55 Ru 0.00002 -0.00894 1.64301 56 Ru -0.00001 -0.00171 -2.36952 57 Ru -0.00017 -0.15945 0.23014 58 Ru -0.00018 0.00191 -0.20240 59 Ru 0.00035 -0.01812 -0.02190 60 Ru -0.00099 -0.01116 -0.24535 61 Ru 0.00003 0.00912 1.64350 62 Ru 0.00002 -0.08064 -2.41849 63 Ru -0.00016 0.13990 0.24021 64 Ru -0.00033 -0.05623 -0.24523 65 Ru 0.00027 0.01556 -0.01758 66 Ru -0.00093 0.13368 -0.17234 67 Ru -0.00009 0.07708 -0.08911 68 O 0.00249 0.00919 0.00867 69 O 0.18146 -0.05991 -0.15314 70 Ti 0.00779 0.08404 -0.74994 71 Ti 0.00340 -0.02047 -0.64645 72 Ti 0.01495 0.04110 0.18335 73 O -0.00295 -0.09710 1.61044 74 O -0.00145 0.23381 1.65221 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197703 -0.003163 20.123753 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000921 -0.016606 23.395010 ( 0.0000, 0.0000, 0.0000) 9 O 3.197475 -0.006927 22.778961 ( 0.0000, 0.0000, 0.0000) 10 O 1.241734 1.530488 21.420775 ( 0.0000, 0.0000, 0.0000) 11 O 5.153720 1.530501 21.420485 ( 0.0000, 0.0000, 0.0000) 12 O -0.000856 -0.008693 25.760960 ( 0.0000, 0.0000, 0.0000) 13 O 4.458600 1.487302 24.672797 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197703 3.096601 20.166370 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000570 2.990555 23.381902 ( 0.0000, 0.0000, 0.0000) 23 O 3.197842 3.078976 22.533722 ( 0.0000, 0.0000, 0.0000) 24 O 1.223123 4.654907 21.433234 ( 0.0000, 0.0000, 0.0000) 25 O 5.172517 4.654802 21.433201 ( 0.0000, 0.0000, 0.0000) 26 O -0.001236 3.000614 25.987413 ( 0.0000, 0.0000, 0.0000) 27 O 4.555316 4.632955 24.595892 ( 0.0000, 0.0000, 0.0000) 28 O 1.841420 4.633405 24.595182 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197758 6.217829 20.166219 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000875 6.314665 23.388326 ( 0.0000, 0.0000, 0.0000) 38 O 3.197918 6.227880 22.533092 ( 0.0000, 0.0000, 0.0000) 39 O 1.241022 7.785751 21.420331 ( 0.0000, 0.0000, 0.0000) 40 O 5.154504 7.785747 21.419902 ( 0.0000, 0.0000, 0.0000) 41 O -0.001055 6.299067 25.989468 ( 0.0000, 0.0000, 0.0000) 42 O 4.450325 7.804437 24.702773 ( 0.0000, 0.0000, 0.0000) 43 O 1.943353 7.804677 24.703573 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000005 -0.005198 21.439509 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197735 1.492862 21.455185 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196873 -0.016431 24.938479 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001161 1.567386 24.735546 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000054 3.089931 21.470395 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197885 4.655828 21.421853 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000024 6.223933 21.469417 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197825 7.819311 21.456802 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001068 7.746159 24.732608 ( 0.0000, 0.0000, 0.0000) 68 O 3.198721 0.022402 26.614536 ( 0.0000, 0.0000, 0.0000) 69 O 1.934457 1.486653 24.673608 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196638 6.122703 24.903532 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196902 3.164037 24.887962 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000686 4.660929 25.074506 ( 0.0000, 0.0000, 0.0000) 73 O 3.198137 2.986200 26.514587 ( 0.0000, 0.0000, 0.0000) 74 O 3.197765 6.147223 26.535753 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:02:22 -1.68 +inf -544.890574 37 1 iter: 2 04:03:18 -0.77 -1.88 -745.461832 34 1 iter: 3 04:04:14 -1.42 -1.00 -558.214798 37 1 iter: 4 04:05:10 -1.53 -1.55 -542.317297 4 1 iter: 5 04:06:05 -2.19 -2.37 -542.187080 4 1 iter: 6 04:07:01 -2.77 -2.45 -542.078572 4 1 iter: 7 04:07:57 -2.86 -2.72 -542.128074 3 1 iter: 8 04:08:52 -3.14 -2.54 -542.059698 4 1 iter: 9 04:09:48 -2.94 -2.55 -541.988145 4 1 iter: 10 04:10:44 -3.25 -2.59 -541.907225 3 1 iter: 11 04:11:40 -3.48 -3.03 -541.949638 3 1 iter: 12 04:12:35 -3.67 -2.69 -541.942495 3 1 iter: 13 04:13:31 -3.74 -2.70 -541.897374 3 1 iter: 14 04:14:26 -4.06 -3.04 -541.895078 3 1 iter: 15 04:15:22 -4.14 -3.12 -541.894798 3 1 iter: 16 04:16:18 -4.01 -3.11 -541.889165 2 1 iter: 17 04:17:13 -4.39 -3.45 -541.889636 3 1 iter: 18 04:18:10 -4.67 -3.46 -541.889270 3 1 iter: 19 04:19:05 -4.85 -3.47 -541.888917 3 1 iter: 20 04:20:01 -5.05 -3.60 -541.888658 2 1 iter: 21 04:20:56 -5.48 -3.72 -541.888516 2 1 iter: 22 04:21:52 -5.49 -3.83 -541.888397 2 1 iter: 23 04:22:48 -5.83 -4.05 -541.888551 2 1 iter: 24 04:23:43 -5.88 -4.09 -541.888639 3 1 iter: 25 04:24:39 -6.24 -3.91 -541.888472 2 1 iter: 26 04:25:34 -6.52 -4.24 -541.888501 2 1 iter: 27 04:26:30 -6.69 -4.30 -541.888589 2 1 iter: 28 04:27:26 -6.79 -4.12 -541.888496 2 1 iter: 29 04:28:21 -6.83 -4.41 -541.888523 2 1 iter: 30 04:29:17 -7.02 -4.54 -541.888517 2 1 iter: 31 04:30:13 -6.72 -4.49 -541.888513 2 1 iter: 32 04:31:08 -6.73 -4.61 -541.888526 2 1 iter: 33 04:32:04 -7.17 -4.47 -541.888552 2 1 iter: 34 04:33:00 -7.28 -4.72 -541.888530 2 1 iter: 35 04:33:55 -7.65 -4.66 -541.888545 2 1 Converged after 35 iterations. Dipole moment: (-59.530896, -46.206895, -0.719911) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.250539 Potential: -599.704839 External: +0.000000 XC: -401.173313 Entropy (-ST): -1.607334 Local: +25.542735 -------------------------- Free energy: -542.692212 Extrapolated: -541.888545 Dipole-layer corrected work functions: 5.686543, 7.870692 eV Fermi level: -6.77862 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.87426 0.48160 0 338 -6.80133 0.37103 0 339 -6.74442 0.27688 0 340 -6.72217 0.24167 1 337 -6.88442 0.49487 1 338 -6.81637 0.39552 1 339 -6.78905 0.35070 1 340 -6.75185 0.28898 No gap Forces in eV/Ang: 0 O 0.00001 -0.00372 -0.31102 1 O 0.00001 0.00323 0.46459 2 O -0.45805 -0.00541 -0.66387 3 O 0.45802 -0.00538 -0.66387 4 O -0.00012 -0.00935 0.03932 5 O 0.00074 -0.01190 0.41717 6 O 0.01494 0.02951 -0.09249 7 O -0.01494 0.02951 -0.09234 8 O 0.00258 -0.01780 -0.08467 9 O -0.00041 -0.03358 -0.07503 10 O 0.04195 -0.00693 -0.03832 11 O -0.04240 -0.00627 -0.03735 12 O -0.00383 0.00607 -0.12168 13 O -0.16629 0.17800 -0.06524 14 O 0.00002 0.00073 -0.36525 15 O 0.00005 0.01073 0.50242 16 O -0.45014 0.00004 -0.64964 17 O 0.45015 0.00005 -0.64963 18 O 0.00016 0.05267 -0.03256 19 O 0.00054 -0.07485 0.59273 20 O -0.05380 -0.00588 -0.02357 21 O 0.05385 -0.00584 -0.02350 22 O 0.00242 -0.20873 -0.05787 23 O -0.00037 -0.00026 0.14686 24 O 0.04169 -0.00130 0.09337 25 O -0.04327 -0.00038 0.09126 26 O 0.00880 -0.00289 -0.14695 27 O -0.54004 0.08137 -0.03746 28 O 0.50877 0.07914 -0.03307 29 O 0.00002 -0.00324 -0.36535 30 O 0.00002 -0.00810 0.50461 31 O -0.45824 0.00537 -0.66413 32 O 0.45821 0.00539 -0.66413 33 O 0.00013 -0.04393 -0.04338 34 O 0.00062 0.03822 0.59493 35 O 0.01260 -0.03721 -0.09030 36 O -0.01258 -0.03728 -0.09011 37 O 0.00943 0.22608 -0.13522 38 O 0.00024 0.02685 0.13576 39 O 0.04849 -0.00558 -0.04778 40 O -0.04949 -0.00682 -0.04685 41 O 0.00459 -0.05687 -0.15836 42 O -0.24902 -0.17915 -0.02628 43 O 0.25397 -0.18189 -0.02563 44 O -0.00001 0.00101 1.48101 45 O 0.00000 -0.01079 1.40598 46 O 0.00001 0.01348 1.40702 47 Ru 0.00004 -0.00029 1.63771 48 Ru 0.00002 0.08004 -2.42008 49 Ru 0.00001 -0.01130 -0.10658 50 Ru -0.00025 0.07643 -0.26014 51 Ru -0.00012 -0.00878 -0.06548 52 Ru 0.00038 -0.11119 -0.17730 53 Ru -0.00141 0.02942 0.15071 54 Ru 0.00108 -0.00650 -0.10145 55 Ru 0.00002 -0.00905 1.64526 56 Ru 0.00000 -0.00188 -2.37443 57 Ru -0.00018 -0.14480 0.24693 58 Ru -0.00017 0.00179 -0.20564 59 Ru -0.00007 -0.01933 -0.02639 60 Ru -0.00126 -0.00634 -0.28672 61 Ru 0.00002 0.00915 1.64564 62 Ru 0.00003 -0.08025 -2.42286 63 Ru -0.00010 0.12399 0.25616 64 Ru -0.00032 -0.06572 -0.25657 65 Ru 0.00020 0.01851 -0.02831 66 Ru -0.00107 0.09333 -0.19302 67 Ru 0.00117 0.05613 -0.12092 68 O 0.00477 0.00901 0.04226 69 O 0.18699 0.18086 -0.06543 70 Ti 0.01144 0.12271 -0.14186 71 Ti 0.00636 -0.17960 -0.15854 72 Ti 0.01236 0.03883 0.18827 73 O 0.00117 0.01254 0.79161 74 O -0.00058 0.17534 0.70759 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197695 -0.003258 20.124962 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000835 -0.018020 23.390777 ( 0.0000, 0.0000, 0.0000) 9 O 3.197458 -0.008138 22.776595 ( 0.0000, 0.0000, 0.0000) 10 O 1.242626 1.529687 21.419424 ( 0.0000, 0.0000, 0.0000) 11 O 5.152823 1.529717 21.419102 ( 0.0000, 0.0000, 0.0000) 12 O -0.000912 -0.008733 25.760142 ( 0.0000, 0.0000, 0.0000) 13 O 4.455140 1.481920 24.663908 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197707 3.100053 20.166548 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000465 2.981616 23.378476 ( 0.0000, 0.0000, 0.0000) 23 O 3.197795 3.076604 22.534003 ( 0.0000, 0.0000, 0.0000) 24 O 1.222284 4.654730 21.437096 ( 0.0000, 0.0000, 0.0000) 25 O 5.173315 4.654663 21.436946 ( 0.0000, 0.0000, 0.0000) 26 O -0.000767 2.994089 25.981298 ( 0.0000, 0.0000, 0.0000) 27 O 4.549246 4.634140 24.581713 ( 0.0000, 0.0000, 0.0000) 28 O 1.847880 4.634666 24.582174 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197750 6.214350 20.165948 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000646 6.324245 23.382786 ( 0.0000, 0.0000, 0.0000) 38 O 3.197706 6.230275 22.532973 ( 0.0000, 0.0000, 0.0000) 39 O 1.242021 7.786371 21.418761 ( 0.0000, 0.0000, 0.0000) 40 O 5.153482 7.786309 21.418332 ( 0.0000, 0.0000, 0.0000) 41 O -0.000959 6.303183 25.982980 ( 0.0000, 0.0000, 0.0000) 42 O 4.444682 7.808946 24.696670 ( 0.0000, 0.0000, 0.0000) 43 O 1.949092 7.809095 24.697465 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000001 -0.005402 21.435373 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197746 1.489187 21.453302 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196838 -0.015389 24.945015 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001078 1.564202 24.730218 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000057 3.089118 21.469883 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197852 4.655384 21.420010 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000031 6.224602 21.468658 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197791 7.822335 21.454713 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001069 7.751018 24.726358 ( 0.0000, 0.0000, 0.0000) 68 O 3.198805 0.023284 26.619052 ( 0.0000, 0.0000, 0.0000) 69 O 1.938382 1.481478 24.664877 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196931 6.126308 24.918047 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197235 3.159161 24.901174 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000276 4.662380 25.079354 ( 0.0000, 0.0000, 0.0000) 73 O 3.198049 2.983202 26.543326 ( 0.0000, 0.0000, 0.0000) 74 O 3.197679 6.163137 26.564826 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:36:02 -1.86 +inf -542.681995 4 1 iter: 2 04:36:58 -1.81 -2.25 -575.246411 4 1 iter: 3 04:37:53 -2.07 -1.32 -543.020037 4 1 iter: 4 04:38:49 -2.15 -2.14 -542.899345 3 1 iter: 5 04:39:45 -2.96 -2.11 -542.185453 3 1 iter: 6 04:40:41 -3.67 -2.50 -542.070876 3 1 iter: 7 04:41:37 -3.90 -2.71 -542.028713 3 1 iter: 8 04:42:33 -3.07 -2.83 -542.402818 4 1 iter: 9 04:43:29 -3.41 -2.27 -541.980848 4 1 iter: 10 04:44:24 -3.35 -2.87 -541.967546 4 1 iter: 11 04:45:20 -3.56 -2.79 -541.965618 3 1 iter: 12 04:46:16 -3.85 -2.84 -541.963300 3 1 iter: 13 04:47:12 -4.15 -2.85 -541.942186 3 1 iter: 14 04:48:08 -4.32 -3.18 -541.939607 2 1 iter: 15 04:49:03 -4.06 -3.28 -541.938463 3 1 iter: 16 04:49:59 -4.57 -3.31 -541.936645 3 1 iter: 17 04:50:55 -4.86 -3.47 -541.936474 2 1 iter: 18 04:51:51 -5.03 -3.56 -541.935721 3 1 iter: 19 04:52:47 -5.20 -3.63 -541.935604 2 1 iter: 20 04:53:42 -5.22 -3.89 -541.935891 3 1 iter: 21 04:54:38 -5.81 -3.81 -541.935867 3 1 iter: 22 04:55:34 -6.13 -4.05 -541.935711 2 1 iter: 23 04:56:30 -6.36 -4.20 -541.935782 2 1 iter: 24 04:57:25 -6.61 -4.30 -541.935731 2 1 iter: 25 04:58:21 -6.67 -4.36 -541.935782 2 1 iter: 26 04:59:17 -6.57 -4.40 -541.935843 2 1 iter: 27 05:00:13 -6.78 -4.16 -541.935788 2 1 iter: 28 05:01:08 -6.83 -4.59 -541.935750 2 1 iter: 29 05:02:04 -7.02 -4.69 -541.935784 2 1 iter: 30 05:03:00 -7.26 -4.71 -541.935755 2 1 iter: 31 05:03:56 -7.57 -4.84 -541.935779 2 1 Converged after 31 iterations. Dipole moment: (-59.600790, -46.087648, -0.726450) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.242855 Potential: -597.329603 External: +0.000000 XC: -400.566356 Entropy (-ST): -1.606015 Local: +25.520333 -------------------------- Free energy: -542.738786 Extrapolated: -541.935779 Dipole-layer corrected work functions: 5.686368, 7.890356 eV Fermi level: -6.78836 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.88439 0.48211 0 338 -6.81004 0.36932 0 339 -6.75247 0.27415 0 340 -6.73225 0.24219 1 337 -6.89423 0.49496 1 338 -6.82742 0.39762 1 339 -6.79847 0.35016 1 340 -6.76081 0.28770 No gap Forces in eV/Ang: 0 O 0.00003 -0.00327 -0.31069 1 O 0.00002 0.00352 0.46417 2 O -0.45684 -0.00548 -0.66259 3 O 0.45682 -0.00547 -0.66258 4 O -0.00004 -0.01066 -0.05469 5 O 0.00067 -0.01140 0.38887 6 O 0.01288 0.02982 -0.08661 7 O -0.01286 0.02982 -0.08651 8 O 0.00369 -0.00012 -0.06751 9 O -0.00051 -0.03341 -0.09693 10 O 0.03245 -0.00690 -0.05126 11 O -0.03268 -0.00634 -0.04992 12 O -0.00238 0.01266 -0.15126 13 O -0.13111 0.27628 -0.02137 14 O 0.00001 -0.00050 -0.36640 15 O 0.00005 0.00946 0.50061 16 O -0.44886 -0.00014 -0.64846 17 O 0.44886 -0.00015 -0.64844 18 O 0.00009 0.00375 -0.06268 19 O 0.00056 -0.07099 0.58940 20 O -0.05044 -0.00603 -0.02786 21 O 0.05048 -0.00599 -0.02778 22 O 0.00205 -0.19087 -0.05572 23 O -0.00053 0.01925 0.10319 24 O 0.05589 0.00327 0.04739 25 O -0.05701 0.00396 0.04683 26 O 0.00316 0.10690 -0.06546 27 O -0.37350 0.04483 0.18454 28 O 0.34885 0.04112 0.18383 29 O 0.00002 -0.00231 -0.36600 30 O 0.00001 -0.00688 0.50226 31 O -0.45705 0.00563 -0.66283 32 O 0.45703 0.00563 -0.66282 33 O -0.00009 0.00731 -0.05772 34 O 0.00060 0.03392 0.58827 35 O 0.01073 -0.03738 -0.08491 36 O -0.01070 -0.03745 -0.08475 37 O 0.00399 0.13855 -0.05232 38 O 0.00060 0.02129 0.10396 39 O 0.03793 -0.00780 -0.06485 40 O -0.03872 -0.00851 -0.06355 41 O 0.00562 -0.11904 -0.11254 42 O -0.15780 -0.23517 0.01423 43 O 0.16042 -0.23541 0.01501 44 O -0.00001 0.00151 1.48339 45 O 0.00000 -0.01160 1.40881 46 O -0.00001 0.01378 1.41001 47 Ru 0.00003 0.00006 1.63864 48 Ru 0.00001 0.07925 -2.41711 49 Ru -0.00004 -0.01099 -0.12237 50 Ru -0.00025 0.08332 -0.27143 51 Ru -0.00023 -0.01102 -0.04137 52 Ru 0.00013 -0.00214 -0.08532 53 Ru 0.00120 0.00715 0.06703 54 Ru 0.00341 0.00145 -0.14809 55 Ru 0.00002 -0.00953 1.64649 56 Ru 0.00001 -0.00212 -2.36999 57 Ru -0.00016 -0.13501 0.24548 58 Ru -0.00016 0.00167 -0.20995 59 Ru -0.00034 -0.01741 -0.01584 60 Ru -0.00115 0.00675 -0.14401 61 Ru 0.00002 0.00930 1.64657 62 Ru 0.00004 -0.07929 -2.41939 63 Ru -0.00004 0.11371 0.25283 64 Ru -0.00030 -0.07253 -0.26864 65 Ru 0.00022 0.01410 -0.02610 66 Ru -0.00074 -0.01135 -0.10113 67 Ru 0.00276 0.02508 -0.16257 68 O 0.00519 0.01282 0.09110 69 O 0.13305 0.27957 -0.01614 70 Ti 0.00971 0.09845 0.37213 71 Ti 0.00589 -0.21638 0.29292 72 Ti 0.00391 0.01616 0.07327 73 O -0.00071 0.09387 0.10576 74 O 0.00009 0.09771 0.05448 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197690 -0.003515 20.124424 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000715 -0.018756 23.387314 ( 0.0000, 0.0000, 0.0000) 9 O 3.197439 -0.009394 22.773449 ( 0.0000, 0.0000, 0.0000) 10 O 1.243681 1.529138 21.417745 ( 0.0000, 0.0000, 0.0000) 11 O 5.151761 1.529186 21.417429 ( 0.0000, 0.0000, 0.0000) 12 O -0.000981 -0.008482 25.756776 ( 0.0000, 0.0000, 0.0000) 13 O 4.451033 1.484012 24.658839 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197710 3.101845 20.165411 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000370 2.973378 23.375483 ( 0.0000, 0.0000, 0.0000) 23 O 3.197761 3.075706 22.535333 ( 0.0000, 0.0000, 0.0000) 24 O 1.222898 4.654698 21.439931 ( 0.0000, 0.0000, 0.0000) 25 O 5.172661 4.654662 21.439712 ( 0.0000, 0.0000, 0.0000) 26 O -0.000478 2.992451 25.976863 ( 0.0000, 0.0000, 0.0000) 27 O 4.539695 4.635497 24.578127 ( 0.0000, 0.0000, 0.0000) 28 O 1.857137 4.635972 24.579161 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197744 6.212724 20.164680 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000472 6.331735 23.378983 ( 0.0000, 0.0000, 0.0000) 38 O 3.197615 6.231992 22.534185 ( 0.0000, 0.0000, 0.0000) 39 O 1.243220 7.786553 21.416712 ( 0.0000, 0.0000, 0.0000) 40 O 5.152258 7.786449 21.416308 ( 0.0000, 0.0000, 0.0000) 41 O -0.000802 6.303292 25.977529 ( 0.0000, 0.0000, 0.0000) 42 O 4.439050 7.807067 24.693737 ( 0.0000, 0.0000, 0.0000) 43 O 1.954824 7.807171 24.694532 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000003 -0.005713 21.432457 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197754 1.487373 21.450861 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196845 -0.014794 24.949743 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000966 1.562862 24.724920 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000052 3.088386 21.469388 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197814 4.655299 21.416461 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000039 6.225188 21.467838 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197761 7.823573 21.451869 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001014 7.753745 24.720251 ( 0.0000, 0.0000, 0.0000) 68 O 3.198944 0.024002 26.623092 ( 0.0000, 0.0000, 0.0000) 69 O 1.942709 1.483776 24.660004 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197254 6.129602 24.931215 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197503 3.153136 24.912639 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000003 4.663394 25.083008 ( 0.0000, 0.0000, 0.0000) 73 O 3.197966 2.983451 26.561645 ( 0.0000, 0.0000, 0.0000) 74 O 3.197620 6.172888 26.582860 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:06:02 -2.20 +inf -542.141961 4 1 iter: 2 05:06:58 -2.39 -2.56 -548.626388 4 1 iter: 3 05:07:54 -2.52 -1.70 -542.313447 3 1 iter: 4 05:08:50 -3.17 -2.33 -542.010690 3 1 iter: 5 05:09:45 -3.98 -2.91 -541.987373 3 1 iter: 6 05:10:41 -4.30 -3.08 -541.982704 3 1 iter: 7 05:11:37 -3.92 -3.05 -541.971654 3 1 iter: 8 05:12:33 -4.32 -3.14 -541.972923 3 1 iter: 9 05:13:29 -4.73 -3.09 -541.966801 3 1 iter: 10 05:14:24 -4.79 -3.41 -541.965685 3 1 iter: 11 05:15:20 -4.75 -3.58 -541.965099 3 1 iter: 12 05:16:16 -5.22 -3.50 -541.965535 2 1 iter: 13 05:17:11 -5.20 -3.48 -541.965077 3 1 iter: 14 05:18:07 -5.32 -3.60 -541.964289 3 1 iter: 15 05:19:03 -5.40 -4.00 -541.964925 2 1 iter: 16 05:19:59 -5.96 -3.66 -541.964410 2 1 iter: 17 05:20:54 -6.18 -4.08 -541.964288 3 1 iter: 18 05:21:50 -6.12 -4.08 -541.964426 2 1 iter: 19 05:22:46 -6.59 -4.33 -541.964428 2 1 iter: 20 05:23:41 -6.85 -4.39 -541.964449 2 1 iter: 21 05:24:37 -6.89 -4.44 -541.964450 2 1 iter: 22 05:25:33 -7.46 -4.70 -541.964418 2 1 Converged after 22 iterations. Dipole moment: (-59.660305, -45.990188, -0.733908) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.046877 Potential: -596.424793 External: +0.000000 XC: -400.302776 Entropy (-ST): -1.605720 Local: +25.519134 -------------------------- Free energy: -542.767278 Extrapolated: -541.964418 Dipole-layer corrected work functions: 5.685848, 7.912461 eV Fermi level: -6.79915 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.89550 0.48254 0 338 -6.82104 0.36967 0 339 -6.76327 0.27417 0 340 -6.74265 0.24159 1 337 -6.90541 0.49545 1 338 -6.83965 0.39993 1 339 -6.80917 0.35001 1 340 -6.77136 0.28731 No gap Forces in eV/Ang: 0 O 0.00003 -0.00299 -0.30707 1 O 0.00002 0.00335 0.46016 2 O -0.45644 -0.00538 -0.66290 3 O 0.45643 -0.00537 -0.66289 4 O 0.00001 -0.00772 -0.09522 5 O 0.00053 -0.01182 0.36611 6 O 0.01247 0.02997 -0.08300 7 O -0.01245 0.02998 -0.08292 8 O 0.00415 0.00758 -0.04329 9 O -0.00092 -0.02839 -0.11293 10 O 0.01718 -0.00900 -0.06107 11 O -0.01728 -0.00875 -0.05992 12 O -0.00007 0.02114 -0.15851 13 O -0.09695 0.23818 0.01190 14 O 0.00001 -0.00151 -0.36471 15 O 0.00004 0.00962 0.49634 16 O -0.44828 -0.00005 -0.64870 17 O 0.44828 -0.00006 -0.64868 18 O -0.00002 -0.01371 -0.06649 19 O 0.00055 -0.06566 0.58847 20 O -0.04745 -0.00579 -0.03032 21 O 0.04749 -0.00577 -0.03023 22 O 0.00039 -0.14074 -0.06197 23 O -0.00073 0.02568 0.00877 24 O 0.03564 0.00429 0.01332 25 O -0.03636 0.00474 0.01383 26 O 0.00051 0.12896 -0.03013 27 O -0.16377 0.02478 0.27956 28 O 0.14366 0.02253 0.27184 29 O 0.00002 -0.00147 -0.36425 30 O 0.00000 -0.00693 0.49736 31 O -0.45664 0.00544 -0.66309 32 O 0.45662 0.00544 -0.66308 33 O -0.00029 0.02612 -0.05438 34 O 0.00060 0.02888 0.58343 35 O 0.01059 -0.03780 -0.08175 36 O -0.01057 -0.03786 -0.08162 37 O 0.00206 0.10672 -0.04006 38 O 0.00040 0.01996 0.01469 39 O 0.01794 -0.00677 -0.07565 40 O -0.01820 -0.00684 -0.07420 41 O 0.00207 -0.12408 -0.05862 42 O -0.04658 -0.18620 0.04313 43 O 0.05042 -0.18509 0.04304 44 O -0.00001 0.00143 1.48515 45 O 0.00000 -0.01125 1.41036 46 O -0.00001 0.01347 1.41151 47 Ru 0.00003 0.00002 1.63707 48 Ru 0.00001 0.07914 -2.41475 49 Ru -0.00006 -0.01075 -0.14100 50 Ru -0.00022 0.08716 -0.27792 51 Ru -0.00018 -0.00945 -0.03724 52 Ru -0.00015 0.07853 0.00094 53 Ru 0.00247 -0.00578 0.03408 54 Ru 0.00326 0.01817 -0.14469 55 Ru 0.00002 -0.00921 1.64572 56 Ru 0.00001 -0.00186 -2.36741 57 Ru -0.00014 -0.13144 0.23322 58 Ru -0.00016 0.00159 -0.21188 59 Ru -0.00046 -0.00793 -0.01544 60 Ru -0.00072 0.01539 0.02804 61 Ru 0.00002 0.00903 1.64572 62 Ru 0.00004 -0.07939 -2.41691 63 Ru 0.00000 0.11056 0.23851 64 Ru -0.00027 -0.07634 -0.27572 65 Ru -0.00006 0.00065 -0.02254 66 Ru -0.00035 -0.08493 -0.01103 67 Ru 0.00348 -0.01399 -0.15083 68 O 0.00445 0.01667 0.07305 69 O 0.09020 0.23885 0.01213 70 Ti 0.00671 0.02451 0.54632 71 Ti 0.00354 -0.12624 0.45269 72 Ti -0.00269 -0.00321 -0.03889 73 O 0.00044 0.11408 -0.09768 74 O 0.00059 0.08762 -0.10733 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197680 -0.004060 20.121499 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000414 -0.020008 23.380383 ( 0.0000, 0.0000, 0.0000) 9 O 3.197382 -0.012148 22.765498 ( 0.0000, 0.0000, 0.0000) 10 O 1.245675 1.527873 21.413444 ( 0.0000, 0.0000, 0.0000) 11 O 5.149753 1.527954 21.413151 ( 0.0000, 0.0000, 0.0000) 12 O -0.001067 -0.007529 25.748008 ( 0.0000, 0.0000, 0.0000) 13 O 4.442268 1.489926 24.649466 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197714 3.104996 20.162282 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000209 2.956193 23.368489 ( 0.0000, 0.0000, 0.0000) 23 O 3.197680 3.074338 22.536004 ( 0.0000, 0.0000, 0.0000) 24 O 1.224051 4.654695 21.445096 ( 0.0000, 0.0000, 0.0000) 25 O 5.171429 4.654724 21.444770 ( 0.0000, 0.0000, 0.0000) 26 O 0.000055 2.990904 25.968262 ( 0.0000, 0.0000, 0.0000) 27 O 4.523150 4.638098 24.576310 ( 0.0000, 0.0000, 0.0000) 28 O 1.872899 4.638472 24.578224 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197723 6.210072 20.161569 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000136 6.347517 23.370986 ( 0.0000, 0.0000, 0.0000) 38 O 3.197441 6.235696 22.534770 ( 0.0000, 0.0000, 0.0000) 39 O 1.245407 7.786873 21.411475 ( 0.0000, 0.0000, 0.0000) 40 O 5.150028 7.786697 21.411141 ( 0.0000, 0.0000, 0.0000) 41 O -0.000540 6.302015 25.967088 ( 0.0000, 0.0000, 0.0000) 42 O 4.429537 7.802318 24.688972 ( 0.0000, 0.0000, 0.0000) 43 O 1.964614 7.802375 24.689741 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000009 -0.006410 21.426180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197762 1.486301 21.447763 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196913 -0.013955 24.958941 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000706 1.560769 24.712640 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000035 3.087040 21.468214 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197738 4.655490 21.413300 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000048 6.226066 21.466017 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197705 7.823558 21.447912 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000847 7.758229 24.706446 ( 0.0000, 0.0000, 0.0000) 68 O 3.199262 0.025725 26.631677 ( 0.0000, 0.0000, 0.0000) 69 O 1.951658 1.490064 24.650905 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197916 6.134907 24.965335 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198024 3.141663 24.942233 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000372 4.664981 25.087423 ( 0.0000, 0.0000, 0.0000) 73 O 3.197832 2.985593 26.595498 ( 0.0000, 0.0000, 0.0000) 74 O 3.197510 6.193331 26.617109 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:27:40 -1.58 +inf -543.281588 4 1 iter: 2 05:28:35 -1.40 -2.09 -625.981279 34 1 iter: 3 05:29:32 -1.88 -1.17 -552.879077 36 1 iter: 4 05:30:28 -1.85 -1.62 -542.215238 4 1 iter: 5 05:31:23 -2.63 -2.47 -542.148617 4 1 iter: 6 05:32:19 -3.24 -2.55 -542.074181 3 1 iter: 7 05:33:15 -3.36 -2.86 -542.096830 3 1 iter: 8 05:34:11 -3.59 -2.74 -542.048628 4 1 iter: 9 05:35:07 -3.24 -2.80 -542.017247 3 1 iter: 10 05:36:03 -3.61 -2.90 -542.005685 2 1 iter: 11 05:36:59 -3.89 -3.18 -542.022236 3 1 iter: 12 05:37:55 -4.05 -2.86 -542.012352 3 1 iter: 13 05:38:51 -4.20 -2.94 -542.000679 3 1 iter: 14 05:39:48 -4.54 -3.37 -541.999724 3 1 iter: 15 05:40:44 -4.55 -3.31 -541.998926 2 1 iter: 16 05:41:40 -4.33 -3.34 -542.001093 2 1 iter: 17 05:42:35 -4.56 -3.32 -541.999602 3 1 iter: 18 05:43:31 -4.92 -3.53 -541.997919 3 1 iter: 19 05:44:27 -5.21 -3.62 -541.999218 3 1 iter: 20 05:45:23 -5.27 -3.52 -541.997992 2 1 iter: 21 05:46:19 -5.64 -3.82 -541.997720 2 1 iter: 22 05:47:15 -5.62 -4.03 -541.997788 2 1 iter: 23 05:48:11 -5.61 -4.04 -541.997846 2 1 iter: 24 05:49:07 -5.98 -3.95 -541.997640 3 1 iter: 25 05:50:03 -6.30 -4.08 -541.998163 3 1 iter: 26 05:50:59 -6.30 -3.96 -541.997696 3 1 iter: 27 05:51:55 -6.59 -4.24 -541.997714 2 1 iter: 28 05:52:51 -6.67 -4.45 -541.997715 2 1 iter: 29 05:53:48 -7.03 -4.65 -541.997739 2 1 iter: 30 05:54:43 -7.32 -4.65 -541.997730 2 1 iter: 31 05:55:40 -7.23 -4.75 -541.997748 2 1 iter: 32 05:56:35 -7.77 -5.03 -541.997714 2 1 Converged after 32 iterations. Dipole moment: (-59.774646, -45.824563, -0.745777) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.359346 Potential: -595.933212 External: +0.000000 XC: -400.137101 Entropy (-ST): -1.605261 Local: +25.515883 -------------------------- Free energy: -542.800345 Extrapolated: -541.997714 Dipole-layer corrected work functions: 5.685805, 7.948429 eV Fermi level: -6.81712 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91300 0.48193 0 338 -6.84059 0.37228 0 339 -6.77986 0.27195 0 340 -6.76038 0.24124 1 337 -6.92394 0.49617 1 338 -6.86225 0.40730 1 339 -6.82660 0.34913 1 340 -6.78778 0.28479 No gap Forces in eV/Ang: 0 O 0.00004 -0.00259 -0.30258 1 O 0.00003 0.00296 0.45149 2 O -0.45649 -0.00548 -0.66385 3 O 0.45648 -0.00547 -0.66384 4 O 0.00011 0.00097 -0.09054 5 O 0.00023 -0.01257 0.31319 6 O 0.01280 0.03081 -0.08225 7 O -0.01277 0.03084 -0.08223 8 O 0.00132 0.02969 0.01381 9 O -0.00011 -0.00456 -0.09235 10 O -0.00996 -0.00830 -0.07130 11 O 0.00972 -0.00871 -0.07045 12 O 0.00671 0.02456 -0.13752 13 O -0.00964 0.14193 0.12999 14 O 0.00001 -0.00337 -0.36286 15 O 0.00002 0.00791 0.49277 16 O -0.44794 0.00005 -0.64949 17 O 0.44794 0.00004 -0.64946 18 O -0.00018 -0.03423 -0.03553 19 O 0.00050 -0.05559 0.58342 20 O -0.04202 -0.00523 -0.03713 21 O 0.04207 -0.00522 -0.03704 22 O 0.00066 -0.04106 -0.11744 23 O -0.00077 0.04618 -0.11426 24 O -0.00699 0.00551 -0.03014 25 O 0.00660 0.00542 -0.02919 26 O -0.00290 0.13160 -0.00524 27 O 0.21388 -0.00403 0.38796 28 O -0.22097 -0.00620 0.37333 29 O 0.00002 -0.00000 -0.36251 30 O -0.00001 -0.00498 0.49241 31 O -0.45675 0.00542 -0.66397 32 O 0.45674 0.00541 -0.66396 33 O -0.00053 0.04271 -0.02030 34 O 0.00054 0.01864 0.57072 35 O 0.01140 -0.03927 -0.08179 36 O -0.01137 -0.03931 -0.08172 37 O -0.00044 0.04639 -0.05762 38 O 0.00048 -0.00625 -0.09979 39 O -0.01747 -0.00645 -0.08194 40 O 0.01720 -0.00467 -0.08028 41 O -0.00151 -0.10470 -0.00753 42 O 0.14502 -0.08205 0.09730 43 O -0.14001 -0.08212 0.09630 44 O -0.00001 0.00097 1.48591 45 O 0.00000 -0.01139 1.41095 46 O -0.00002 0.01389 1.41176 47 Ru 0.00001 -0.00008 1.63711 48 Ru 0.00000 0.07854 -2.41584 49 Ru -0.00011 -0.01012 -0.17472 50 Ru -0.00015 0.09399 -0.29308 51 Ru 0.00029 -0.00413 -0.05275 52 Ru -0.00058 0.14290 0.08173 53 Ru 0.00352 -0.02441 -0.01894 54 Ru 0.00173 0.04359 -0.12635 55 Ru 0.00002 -0.00959 1.64683 56 Ru 0.00001 -0.00122 -2.36828 57 Ru -0.00008 -0.12268 0.21172 58 Ru -0.00016 0.00113 -0.21953 59 Ru -0.00051 0.00140 -0.03937 60 Ru -0.00012 0.01975 0.24225 61 Ru 0.00001 0.00951 1.64665 62 Ru 0.00003 -0.07930 -2.41778 63 Ru 0.00006 0.10290 0.21281 64 Ru -0.00019 -0.08254 -0.29159 65 Ru -0.00027 -0.01404 -0.03643 66 Ru 0.00013 -0.13664 0.07900 67 Ru 0.00465 -0.06939 -0.10550 68 O 0.00144 0.01579 -0.02685 69 O 0.01265 0.13962 0.12204 70 Ti -0.00114 -0.11423 0.36314 71 Ti -0.00315 0.16710 0.46413 72 Ti -0.00757 -0.02476 -0.18305 73 O 0.00177 0.07990 -0.22286 74 O 0.00089 0.00752 -0.11565 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197680 -0.004217 20.119507 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000320 -0.019733 23.379066 ( 0.0000, 0.0000, 0.0000) 9 O 3.197368 -0.012893 22.762170 ( 0.0000, 0.0000, 0.0000) 10 O 1.246124 1.527521 21.411288 ( 0.0000, 0.0000, 0.0000) 11 O 5.149295 1.527606 21.411026 ( 0.0000, 0.0000, 0.0000) 12 O -0.000996 -0.006885 25.743227 ( 0.0000, 0.0000, 0.0000) 13 O 4.439393 1.495545 24.650238 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197713 3.105029 20.160777 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000155 2.951466 23.365132 ( 0.0000, 0.0000, 0.0000) 23 O 3.197652 3.075092 22.535721 ( 0.0000, 0.0000, 0.0000) 24 O 1.224595 4.654799 21.445869 ( 0.0000, 0.0000, 0.0000) 25 O 5.170856 4.654842 21.445537 ( 0.0000, 0.0000, 0.0000) 26 O 0.000122 2.993656 25.966206 ( 0.0000, 0.0000, 0.0000) 27 O 4.520070 4.638951 24.583961 ( 0.0000, 0.0000, 0.0000) 28 O 1.875473 4.639239 24.585734 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197712 6.210339 20.160301 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000043 6.351907 23.368268 ( 0.0000, 0.0000, 0.0000) 38 O 3.197438 6.236277 22.534697 ( 0.0000, 0.0000, 0.0000) 39 O 1.245815 7.786726 21.408906 ( 0.0000, 0.0000, 0.0000) 40 O 5.149600 7.786562 21.408619 ( 0.0000, 0.0000, 0.0000) 41 O -0.000481 6.299001 25.964501 ( 0.0000, 0.0000, 0.0000) 42 O 4.428701 7.798029 24.690111 ( 0.0000, 0.0000, 0.0000) 43 O 1.965602 7.798064 24.690862 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000008 -0.006666 21.424087 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197755 1.488066 21.447440 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196981 -0.014098 24.960442 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000618 1.561178 24.707682 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000022 3.086718 21.467206 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197715 4.655864 21.414758 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000047 6.226098 21.464916 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197692 7.821608 21.447277 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000727 7.758050 24.701495 ( 0.0000, 0.0000, 0.0000) 68 O 3.199377 0.026294 26.633157 ( 0.0000, 0.0000, 0.0000) 69 O 1.954675 1.495735 24.651609 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198081 6.134882 24.974660 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198091 3.140916 24.952388 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000361 4.665006 25.086069 ( 0.0000, 0.0000, 0.0000) 73 O 3.197838 2.987790 26.601043 ( 0.0000, 0.0000, 0.0000) 74 O 3.197509 6.196937 26.623950 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:58:42 -2.62 +inf -542.084447 3 1 iter: 2 05:59:38 -2.60 -2.70 -547.571775 3 1 iter: 3 06:00:34 -2.86 -1.72 -542.059382 3 1 iter: 4 06:01:30 -3.59 -2.76 -542.018890 3 1 iter: 5 06:02:26 -4.07 -3.22 -542.016073 3 1 iter: 6 06:03:22 -4.31 -3.44 -542.016505 2 1 iter: 7 06:04:18 -5.03 -3.42 -542.015348 3 1 iter: 8 06:05:14 -5.00 -3.61 -542.015809 2 1 iter: 9 06:06:10 -5.21 -3.57 -542.014804 2 1 iter: 10 06:07:05 -5.31 -3.87 -542.014601 3 1 iter: 11 06:08:01 -5.84 -3.66 -542.014869 3 1 iter: 12 06:08:57 -5.99 -4.02 -542.014536 3 1 iter: 13 06:09:53 -6.12 -4.10 -542.014460 2 1 iter: 14 06:10:48 -6.34 -3.93 -542.014359 2 1 iter: 15 06:11:44 -6.52 -4.14 -542.014444 2 1 iter: 16 06:12:40 -6.76 -4.43 -542.014319 2 1 iter: 17 06:13:36 -6.69 -4.26 -542.014389 2 1 iter: 18 06:14:31 -7.09 -4.52 -542.014333 2 1 iter: 19 06:15:27 -7.20 -4.51 -542.014358 2 1 iter: 20 06:16:23 -7.21 -4.68 -542.014320 2 1 iter: 21 06:17:19 -7.28 -4.89 -542.014392 2 1 iter: 22 06:18:15 -7.88 -4.59 -542.014329 2 1 Converged after 22 iterations. Dipole moment: (-59.806888, -45.846574, -0.749927) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.252128 Potential: -596.666615 External: +0.000000 XC: -400.311601 Entropy (-ST): -1.605058 Local: +25.514287 -------------------------- Free energy: -542.816858 Extrapolated: -542.014329 Dipole-layer corrected work functions: 5.686183, 7.961396 eV Fermi level: -6.82379 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.91893 0.48093 0 338 -6.84885 0.37489 0 339 -6.78614 0.27131 0 340 -6.76703 0.24119 1 337 -6.93103 0.49670 1 338 -6.87101 0.41060 1 339 -6.83300 0.34868 1 340 -6.79368 0.28353 No gap Forces in eV/Ang: 0 O 0.00004 -0.00272 -0.30234 1 O 0.00002 0.00282 0.44622 2 O -0.45711 -0.00545 -0.66326 3 O 0.45710 -0.00544 -0.66325 4 O 0.00010 0.00433 -0.03670 5 O 0.00016 -0.01324 0.29150 6 O 0.01310 0.03109 -0.08454 7 O -0.01307 0.03111 -0.08452 8 O 0.00076 0.03297 0.00908 9 O 0.00039 0.00427 -0.04802 10 O -0.01335 -0.00597 -0.07084 11 O 0.01306 -0.00656 -0.07030 12 O 0.00535 0.01115 -0.13011 13 O 0.02844 0.07231 0.13302 14 O 0.00001 -0.00401 -0.36332 15 O 0.00002 0.00720 0.49171 16 O -0.44831 0.00004 -0.64877 17 O 0.44831 0.00004 -0.64875 18 O -0.00025 -0.01547 0.00186 19 O 0.00044 -0.05277 0.57674 20 O -0.04102 -0.00489 -0.03914 21 O 0.04106 -0.00489 -0.03906 22 O 0.00037 0.01040 -0.11814 23 O -0.00068 0.04363 -0.11952 24 O -0.02189 0.00399 -0.03246 25 O 0.02162 0.00380 -0.03153 26 O -0.00330 0.10027 -0.02545 27 O 0.25681 -0.00536 0.35458 28 O -0.25733 -0.00867 0.34789 29 O 0.00002 0.00045 -0.36304 30 O -0.00000 -0.00435 0.49093 31 O -0.45740 0.00537 -0.66337 32 O 0.45739 0.00537 -0.66337 33 O -0.00051 0.02392 0.00651 34 O 0.00048 0.01492 0.56280 35 O 0.01184 -0.03978 -0.08419 36 O -0.01181 -0.03981 -0.08413 37 O -0.00063 0.01375 -0.08238 38 O 0.00034 -0.01960 -0.09743 39 O -0.02219 -0.00444 -0.07758 40 O 0.02182 -0.00243 -0.07602 41 O -0.00133 -0.05816 -0.01310 42 O 0.16043 -0.02661 0.09794 43 O -0.15582 -0.02669 0.09719 44 O -0.00001 0.00079 1.48448 45 O -0.00000 -0.01144 1.40930 46 O -0.00001 0.01395 1.41000 47 Ru 0.00001 -0.00003 1.63872 48 Ru 0.00000 0.07875 -2.42042 49 Ru -0.00010 -0.00956 -0.18112 50 Ru -0.00012 0.09495 -0.29776 51 Ru 0.00027 0.00052 -0.06321 52 Ru -0.00066 0.10816 0.05693 53 Ru 0.00371 -0.00517 -0.02758 54 Ru 0.00157 0.05001 -0.06946 55 Ru 0.00001 -0.00984 1.64868 56 Ru 0.00001 -0.00106 -2.37336 57 Ru -0.00007 -0.12210 0.20496 58 Ru -0.00014 0.00085 -0.22361 59 Ru -0.00028 0.00461 -0.06678 60 Ru 0.00001 0.01017 0.22271 61 Ru 0.00001 0.00969 1.64854 62 Ru 0.00002 -0.07952 -2.42199 63 Ru 0.00004 0.10290 0.20502 64 Ru -0.00015 -0.08285 -0.29593 65 Ru -0.00031 -0.01462 -0.05588 66 Ru 0.00025 -0.09316 0.05369 67 Ru 0.00428 -0.07781 -0.03633 68 O 0.00088 0.00980 -0.05264 69 O -0.02384 0.06629 0.12620 70 Ti -0.00397 -0.13780 0.24266 71 Ti -0.00448 0.23746 0.28417 72 Ti -0.00694 -0.02816 -0.15676 73 O 0.00209 0.05264 -0.07438 74 O 0.00122 0.01733 0.00165 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O O O O Ti Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 -0.004434 20.114842 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000083 -0.017941 23.376093 ( 0.0000, 0.0000, 0.0000) 9 O 3.197358 -0.014422 22.753851 ( 0.0000, 0.0000, 0.0000) 10 O 1.246889 1.526614 21.404029 ( 0.0000, 0.0000, 0.0000) 11 O 5.148498 1.526692 21.403865 ( 0.0000, 0.0000, 0.0000) 12 O -0.000725 -0.005300 25.727709 ( 0.0000, 0.0000, 0.0000) 13 O 4.433167 1.512096 24.656824 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197702 3.104925 20.157801 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000018 2.941386 23.354003 ( 0.0000, 0.0000, 0.0000) 23 O 3.197566 3.078439 22.534041 ( 0.0000, 0.0000, 0.0000) 24 O 1.225327 4.655160 21.446771 ( 0.0000, 0.0000, 0.0000) 25 O 5.170041 4.655231 21.446457 ( 0.0000, 0.0000, 0.0000) 26 O 0.000180 3.004095 25.960422 ( 0.0000, 0.0000, 0.0000) 27 O 4.518173 4.641093 24.613902 ( 0.0000, 0.0000, 0.0000) 28 O 1.876210 4.641044 24.615271 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197675 6.211486 20.157820 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000178 6.362025 23.359146 ( 0.0000, 0.0000, 0.0000) 38 O 3.197453 6.236603 22.534322 ( 0.0000, 0.0000, 0.0000) 39 O 1.246250 7.786183 21.400507 ( 0.0000, 0.0000, 0.0000) 40 O 5.149103 7.786110 21.400383 ( 0.0000, 0.0000, 0.0000) 41 O -0.000353 6.289622 25.957868 ( 0.0000, 0.0000, 0.0000) 42 O 4.430501 7.786014 24.696394 ( 0.0000, 0.0000, 0.0000) 43 O 1.964284 7.785980 24.697098 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000000 -0.007204 21.417263 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197720 1.494539 21.447052 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197259 -0.014059 24.962042 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000355 1.563325 24.694187 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000012 3.086075 21.462097 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197661 4.656873 21.423003 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000034 6.225834 21.460048 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197668 7.815262 21.445963 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000320 7.755622 24.689352 ( 0.0000, 0.0000, 0.0000) 68 O 3.199690 0.027731 26.635233 ( 0.0000, 0.0000, 0.0000) 69 O 1.961422 1.512129 24.657883 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198344 6.131681 24.999099 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198113 3.145547 24.978251 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000159 4.664220 25.079330 ( 0.0000, 0.0000, 0.0000) 73 O 3.197932 2.994502 26.613862 ( 0.0000, 0.0000, 0.0000) 74 O 3.197577 6.205532 26.640531 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:20:22 -1.73 +inf -543.211426 4 1 iter: 2 06:21:18 -1.31 -2.06 -624.951229 36 1 iter: 3 06:22:14 -1.59 -1.24 -542.317616 36 1 iter: 4 06:23:10 -2.26 -2.43 -542.124281 4 1 iter: 5 06:24:06 -3.03 -2.59 -542.083926 4 1 iter: 6 06:25:02 -3.35 -2.85 -542.060353 3 1 iter: 7 06:25:58 -3.55 -3.03 -542.054281 3 1 iter: 8 06:26:53 -3.57 -3.07 -542.049224 3 1 iter: 9 06:27:49 -3.83 -3.23 -542.048565 2 1 iter: 10 06:28:45 -4.32 -3.24 -542.049928 3 1 iter: 11 06:29:41 -4.47 -3.26 -542.046959 3 1 iter: 12 06:30:37 -4.45 -3.49 -542.047696 3 1 iter: 13 06:31:33 -4.94 -3.43 -542.046483 3 1 iter: 14 06:32:29 -5.22 -3.77 -542.046702 3 1 iter: 15 06:33:25 -5.47 -3.82 -542.046369 3 1 iter: 16 06:34:21 -5.94 -3.59 -542.046223 2 1 iter: 17 06:35:17 -6.20 -3.78 -542.046215 2 1 iter: 18 06:36:13 -6.35 -3.93 -542.046245 2 1 iter: 19 06:37:09 -6.11 -3.90 -542.046486 2 1 iter: 20 06:38:05 -5.99 -4.05 -542.046971 2 1 iter: 21 06:39:01 -6.38 -3.97 -542.046215 2 1 iter: 22 06:39:57 -6.47 -4.20 -542.046588 2 1 iter: 23 06:40:53 -6.57 -4.28 -542.046622 2 1 iter: 24 06:41:49 -6.92 -4.31 -542.046480 2 1 iter: 25 06:42:45 -7.46 -4.77 -542.046468 2 1 Converged after 25 iterations. Dipole moment: (-59.885529, -46.068279, -0.761152) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.661827 Potential: -599.456709 External: +0.000000 XC: -400.966660 Entropy (-ST): -1.603914 Local: +25.517031 -------------------------- Free energy: -542.848425 Extrapolated: -542.046468 Dipole-layer corrected work functions: 5.686561, 7.995830 eV Fermi level: -6.84120 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.93546 0.47976 0 338 -6.87100 0.38265 0 339 -6.80270 0.26995 0 340 -6.78507 0.24217 1 337 -6.94953 0.49808 1 338 -6.89330 0.41826 1 339 -6.85027 0.34844 1 340 -6.81010 0.28192 No gap Forces in eV/Ang: 0 O 0.00002 -0.00344 -0.29955 1 O 0.00001 0.00223 0.43677 2 O -0.45707 -0.00530 -0.66390 3 O 0.45707 -0.00530 -0.66390 4 O 0.00001 0.00778 0.12714 5 O -0.00001 -0.01481 0.21856 6 O 0.01437 0.03135 -0.09074 7 O -0.01435 0.03136 -0.09076 8 O -0.00036 0.03166 -0.04191 9 O 0.00139 0.02345 0.08651 10 O -0.00867 0.00177 -0.07203 11 O 0.00842 0.00067 -0.07186 12 O 0.00051 0.01863 -0.10442 13 O 0.14232 -0.14164 0.07761 14 O 0.00001 -0.00619 -0.36250 15 O 0.00001 0.00472 0.49554 16 O -0.44746 0.00002 -0.64937 17 O 0.44745 0.00002 -0.64935 18 O -0.00026 0.04741 0.09279 19 O 0.00022 -0.04404 0.54427 20 O -0.03781 -0.00394 -0.04274 21 O 0.03784 -0.00396 -0.04272 22 O -0.00052 0.15923 -0.05259 23 O -0.00022 0.01332 -0.04358 24 O -0.04767 -0.00138 -0.03314 25 O 0.04774 -0.00201 -0.03196 26 O -0.00401 -0.08774 -0.07791 27 O 0.17898 -0.00598 0.14477 28 O -0.16485 -0.00515 0.14219 29 O 0.00001 0.00199 -0.36237 30 O 0.00002 -0.00200 0.49315 31 O -0.45745 0.00516 -0.66405 32 O 0.45745 0.00515 -0.66404 33 O -0.00012 -0.04824 0.07441 34 O 0.00024 0.00189 0.52918 35 O 0.01345 -0.04027 -0.09071 36 O -0.01344 -0.04025 -0.09073 37 O -0.00139 -0.09167 -0.08318 38 O 0.00000 -0.04656 -0.02372 39 O -0.01704 0.01130 -0.05362 40 O 0.01716 0.01216 -0.05255 41 O -0.00148 0.09985 -0.02121 42 O 0.09106 0.13746 0.09386 43 O -0.08446 0.14080 0.09456 44 O -0.00001 0.00024 1.48514 45 O -0.00000 -0.01142 1.40995 46 O -0.00001 0.01395 1.41038 47 Ru 0.00000 -0.00005 1.63723 48 Ru 0.00001 0.07848 -2.42583 49 Ru -0.00007 -0.00744 -0.18764 50 Ru -0.00004 0.09454 -0.31490 51 Ru -0.00009 0.01291 -0.06831 52 Ru -0.00048 -0.02974 -0.03463 53 Ru 0.00403 0.05034 -0.01624 54 Ru 0.00086 0.05746 0.10864 55 Ru 0.00001 -0.01061 1.64732 56 Ru 0.00000 -0.00057 -2.38153 57 Ru -0.00003 -0.11815 0.19870 58 Ru -0.00008 0.00130 -0.23877 59 Ru 0.00010 0.00919 -0.13287 60 Ru 0.00021 -0.00457 0.06475 61 Ru 0.00001 0.01046 1.64735 62 Ru 0.00001 -0.07930 -2.42653 63 Ru -0.00005 0.10061 0.19689 64 Ru -0.00005 -0.08117 -0.31162 65 Ru -0.00053 -0.00512 -0.10498 66 Ru 0.00034 0.05999 -0.03352 67 Ru 0.00153 -0.07209 0.15485 68 O -0.00068 -0.01328 -0.12334 69 O -0.13873 -0.14392 0.07865 70 Ti -0.00983 -0.08529 -0.03435 71 Ti -0.00691 0.25084 -0.17289 72 Ti -0.00379 -0.02961 -0.01988 73 O 0.00267 0.02996 0.42474 74 O 0.00196 0.03735 0.27611 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O OTi O Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 -0.004367 20.115436 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000021 -0.017298 23.374140 ( 0.0000, 0.0000, 0.0000) 9 O 3.197370 -0.014630 22.752833 ( 0.0000, 0.0000, 0.0000) 10 O 1.246994 1.526249 21.401057 ( 0.0000, 0.0000, 0.0000) 11 O 5.148384 1.526312 21.400912 ( 0.0000, 0.0000, 0.0000) 12 O -0.000642 -0.004592 25.722864 ( 0.0000, 0.0000, 0.0000) 13 O 4.433329 1.512613 24.657737 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197696 3.106106 20.158461 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000023 2.939878 23.350188 ( 0.0000, 0.0000, 0.0000) 23 O 3.197529 3.078906 22.533406 ( 0.0000, 0.0000, 0.0000) 24 O 1.224487 4.655206 21.446988 ( 0.0000, 0.0000, 0.0000) 25 O 5.170857 4.655279 21.446680 ( 0.0000, 0.0000, 0.0000) 26 O 0.000212 3.004288 25.957431 ( 0.0000, 0.0000, 0.0000) 27 O 4.520846 4.641421 24.620343 ( 0.0000, 0.0000, 0.0000) 28 O 1.873745 4.641351 24.621809 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197662 6.210510 20.158345 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000223 6.364403 23.355374 ( 0.0000, 0.0000, 0.0000) 38 O 3.197398 6.236461 22.534172 ( 0.0000, 0.0000, 0.0000) 39 O 1.246169 7.786397 21.397511 ( 0.0000, 0.0000, 0.0000) 40 O 5.149170 7.786349 21.397438 ( 0.0000, 0.0000, 0.0000) 41 O -0.000342 6.289536 25.955278 ( 0.0000, 0.0000, 0.0000) 42 O 4.431750 7.786546 24.698024 ( 0.0000, 0.0000, 0.0000) 43 O 1.963243 7.786536 24.698730 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000001 -0.007182 21.414026 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197706 1.495482 21.446989 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197386 -0.013244 24.962595 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000258 1.563487 24.690945 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000019 3.085905 21.458987 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197649 4.657036 21.427049 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000024 6.225811 21.457296 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197663 7.814658 21.445729 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000204 7.755321 24.686986 ( 0.0000, 0.0000, 0.0000) 68 O 3.199759 0.028064 26.635335 ( 0.0000, 0.0000, 0.0000) 69 O 1.961432 1.512623 24.658789 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198301 6.130745 25.010008 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198087 3.148715 24.987127 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000089 4.663781 25.077577 ( 0.0000, 0.0000, 0.0000) 73 O 3.197971 2.996005 26.624027 ( 0.0000, 0.0000, 0.0000) 74 O 3.197613 6.211311 26.649647 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:44:52 -2.67 +inf -542.119235 3 1 iter: 2 06:45:48 -2.62 -2.68 -547.748972 3 1 iter: 3 06:46:44 -2.86 -1.71 -542.073856 4 1 iter: 4 06:47:40 -3.64 -3.11 -542.062610 3 1 iter: 5 06:48:36 -3.91 -3.49 -542.061592 3 1 iter: 6 06:49:32 -4.49 -3.26 -542.060649 3 1 iter: 7 06:50:27 -4.88 -3.40 -542.059526 3 1 iter: 8 06:51:23 -5.02 -3.70 -542.058819 2 1 iter: 9 06:52:19 -5.23 -3.84 -542.058920 3 1 iter: 10 06:53:15 -5.24 -3.92 -542.058494 2 1 iter: 11 06:54:11 -5.39 -4.05 -542.058756 2 1 iter: 12 06:55:06 -5.81 -4.10 -542.058393 2 1 iter: 13 06:56:02 -6.10 -3.89 -542.058691 2 1 iter: 14 06:56:58 -6.37 -4.15 -542.058712 2 1 iter: 15 06:57:54 -6.63 -4.11 -542.058612 2 1 iter: 16 06:58:49 -6.63 -4.43 -542.058459 2 1 iter: 17 06:59:45 -6.91 -4.58 -542.058615 2 1 iter: 18 07:00:41 -6.76 -4.40 -542.058411 2 1 iter: 19 07:01:37 -7.34 -4.60 -542.058436 2 1 iter: 20 07:02:33 -7.51 -4.72 -542.058425 2 1 Converged after 20 iterations. Dipole moment: (-59.906858, -46.245903, -0.762166) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.055844 Potential: -599.776787 External: +0.000000 XC: -401.057419 Entropy (-ST): -1.602857 Local: +25.521367 -------------------------- Free energy: -542.859853 Extrapolated: -542.058425 Dipole-layer corrected work functions: 5.686004, 7.998351 eV Fermi level: -6.84218 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.93699 0.48049 0 338 -6.87252 0.38351 0 339 -6.80279 0.26853 0 340 -6.78676 0.24326 1 337 -6.95059 0.49818 1 338 -6.89536 0.41995 1 339 -6.85135 0.34860 1 340 -6.81125 0.28219 No gap Forces in eV/Ang: 0 O 0.00002 -0.00376 -0.29743 1 O 0.00001 0.00211 0.43691 2 O -0.45728 -0.00521 -0.66329 3 O 0.45728 -0.00521 -0.66328 4 O 0.00002 0.00894 0.11410 5 O -0.00005 -0.01477 0.18909 6 O 0.01279 0.03132 -0.09050 7 O -0.01278 0.03132 -0.09053 8 O -0.00026 0.02595 -0.05060 9 O 0.00142 0.02430 0.09240 10 O -0.00124 0.00311 -0.07863 11 O 0.00087 0.00216 -0.07784 12 O 0.00139 0.01812 -0.05948 13 O 0.11030 -0.10636 0.07808 14 O 0.00000 -0.00669 -0.36115 15 O 0.00001 0.00363 0.49847 16 O -0.44759 -0.00001 -0.64895 17 O 0.44759 -0.00001 -0.64893 18 O -0.00017 0.04256 0.08166 19 O 0.00015 -0.04005 0.52678 20 O -0.03738 -0.00393 -0.04358 21 O 0.03740 -0.00395 -0.04359 22 O -0.00054 0.16630 -0.03337 23 O -0.00004 0.00761 0.00018 24 O -0.03229 -0.00070 -0.03345 25 O 0.03221 -0.00139 -0.03222 26 O -0.00401 -0.09463 -0.05980 27 O 0.07516 -0.00078 0.14696 28 O -0.06436 0.00450 0.14411 29 O 0.00001 0.00227 -0.36093 30 O 0.00002 -0.00087 0.49573 31 O -0.45768 0.00508 -0.66345 32 O 0.45768 0.00508 -0.66344 33 O 0.00006 -0.04496 0.06736 34 O 0.00014 -0.00401 0.51318 35 O 0.01201 -0.03994 -0.09080 36 O -0.01200 -0.03992 -0.09086 37 O -0.00089 -0.10128 -0.04125 38 O 0.00024 -0.04125 0.00509 39 O -0.00959 0.01182 -0.04725 40 O 0.00960 0.01217 -0.04616 41 O -0.00113 0.10758 -0.01026 42 O 0.03925 0.11221 0.08569 43 O -0.03482 0.11511 0.08600 44 O -0.00000 0.00026 1.48819 45 O -0.00000 -0.01150 1.41349 46 O -0.00001 0.01392 1.41397 47 Ru -0.00000 -0.00004 1.63747 48 Ru 0.00000 0.07816 -2.42208 49 Ru -0.00006 -0.00696 -0.18058 50 Ru -0.00002 0.09378 -0.32593 51 Ru -0.00018 0.01471 -0.04562 52 Ru -0.00025 -0.04790 -0.03498 53 Ru 0.00378 0.04317 -0.03032 54 Ru 0.00009 0.04900 0.10256 55 Ru 0.00001 -0.01080 1.64760 56 Ru 0.00000 -0.00058 -2.37864 57 Ru -0.00002 -0.11191 0.21030 58 Ru -0.00006 0.00185 -0.24672 59 Ru 0.00003 0.00634 -0.11595 60 Ru 0.00013 -0.00220 0.01365 61 Ru 0.00000 0.01062 1.64760 62 Ru 0.00001 -0.07892 -2.42260 63 Ru -0.00006 0.09426 0.20730 64 Ru -0.00001 -0.08047 -0.32236 65 Ru -0.00049 0.00418 -0.09148 66 Ru 0.00024 0.06971 -0.02656 67 Ru 0.00061 -0.05290 0.14360 68 O -0.00057 -0.01434 -0.10277 69 O -0.10689 -0.10882 0.07945 70 Ti -0.00845 -0.02583 -0.02422 71 Ti -0.00634 0.14522 -0.13869 72 Ti -0.00211 -0.02186 0.00844 73 O 0.00250 0.04297 0.37009 74 O 0.00201 0.04627 0.30656 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O O Ti Ti O Ti O O ORu O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197683 -0.004202 20.116639 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000213 -0.015568 23.366969 ( 0.0000, 0.0000, 0.0000) 9 O 3.197405 -0.015586 22.748790 ( 0.0000, 0.0000, 0.0000) 10 O 1.247803 1.525019 21.391046 ( 0.0000, 0.0000, 0.0000) 11 O 5.147538 1.525042 21.390980 ( 0.0000, 0.0000, 0.0000) 12 O -0.000377 -0.002298 25.707649 ( 0.0000, 0.0000, 0.0000) 13 O 4.431842 1.516306 24.659748 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197681 3.109994 20.159804 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000170 2.933347 23.337913 ( 0.0000, 0.0000, 0.0000) 23 O 3.197411 3.080135 22.532556 ( 0.0000, 0.0000, 0.0000) 24 O 1.222540 4.655367 21.448289 ( 0.0000, 0.0000, 0.0000) 25 O 5.172714 4.655455 21.447988 ( 0.0000, 0.0000, 0.0000) 26 O 0.000369 3.004641 25.947401 ( 0.0000, 0.0000, 0.0000) 27 O 4.523697 4.643017 24.640825 ( 0.0000, 0.0000, 0.0000) 28 O 1.871257 4.642976 24.642660 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197625 6.207292 20.159358 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000427 6.373479 23.343650 ( 0.0000, 0.0000, 0.0000) 38 O 3.197225 6.236559 22.534449 ( 0.0000, 0.0000, 0.0000) 39 O 1.246423 7.787075 21.387666 ( 0.0000, 0.0000, 0.0000) 40 O 5.148865 7.787080 21.387764 ( 0.0000, 0.0000, 0.0000) 41 O -0.000262 6.289223 25.946138 ( 0.0000, 0.0000, 0.0000) 42 O 4.432952 7.786514 24.702509 ( 0.0000, 0.0000, 0.0000) 43 O 1.962671 7.786555 24.703204 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000000 -0.007146 21.403814 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197669 1.497703 21.446095 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197783 -0.010775 24.965230 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000054 1.563842 24.679502 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000046 3.085145 21.449552 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197598 4.657622 21.437322 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000006 6.226097 21.448832 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197639 7.813149 21.444368 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000153 7.755152 24.677950 ( 0.0000, 0.0000, 0.0000) 68 O 3.200021 0.029262 26.636967 ( 0.0000, 0.0000, 0.0000) 69 O 1.963493 1.516278 24.660809 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198287 6.129851 25.047220 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198076 3.154659 25.018203 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000033 4.662817 25.073614 ( 0.0000, 0.0000, 0.0000) 73 O 3.198071 3.001437 26.659382 ( 0.0000, 0.0000, 0.0000) 74 O 3.197712 6.231636 26.684097 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:04:39 -1.65 +inf -542.140596 4 1 iter: 2 07:05:35 -2.41 -2.80 -543.679019 3 1 iter: 3 07:06:31 -2.89 -2.01 -542.176777 3 1 iter: 4 07:07:27 -3.43 -2.61 -542.104985 3 1 iter: 5 07:08:23 -3.76 -2.93 -542.096709 3 1 iter: 6 07:09:19 -3.88 -2.87 -542.082527 3 1 iter: 7 07:10:15 -4.09 -3.14 -542.083040 2 1 iter: 8 07:11:11 -4.42 -3.09 -542.081520 3 1 iter: 9 07:12:07 -4.52 -3.44 -542.081214 3 1 iter: 10 07:13:03 -4.60 -3.40 -542.081539 3 1 iter: 11 07:13:59 -4.46 -3.33 -542.084596 3 1 iter: 12 07:14:55 -4.99 -3.38 -542.083019 3 1 iter: 13 07:15:50 -5.28 -3.47 -542.080860 2 1 iter: 14 07:16:46 -5.58 -3.80 -542.082402 2 1 iter: 15 07:17:42 -5.50 -3.57 -542.081193 2 1 iter: 16 07:18:38 -5.44 -3.88 -542.080440 3 1 iter: 17 07:19:33 -6.05 -4.13 -542.080966 3 1 iter: 18 07:20:29 -5.90 -4.10 -542.080655 3 1 iter: 19 07:21:25 -5.95 -4.30 -542.080635 2 1 iter: 20 07:22:21 -6.47 -4.10 -542.080747 2 1 iter: 21 07:23:17 -6.58 -4.33 -542.080673 2 1 iter: 22 07:24:13 -6.65 -4.37 -542.080596 2 1 iter: 23 07:25:09 -6.53 -4.32 -542.081083 2 1 iter: 24 07:26:04 -6.89 -4.34 -542.080728 2 1 iter: 25 07:27:00 -7.41 -4.88 -542.080767 2 1 Converged after 25 iterations. Dipole moment: (-59.989977, -46.757493, -0.767784) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.880657 Potential: -600.454888 External: +0.000000 XC: -401.236020 Entropy (-ST): -1.599739 Local: +25.529353 -------------------------- Free energy: -542.880636 Extrapolated: -542.080767 Dipole-layer corrected work functions: 5.686266, 8.015656 eV Fermi level: -6.85096 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.94572 0.48042 0 338 -6.88568 0.39062 0 339 -6.80840 0.26345 0 340 -6.79759 0.24643 1 337 -6.95942 0.49824 1 338 -6.90762 0.42531 1 339 -6.85947 0.34751 1 340 -6.81916 0.28077 No gap Forces in eV/Ang: 0 O 0.00000 -0.00455 -0.29414 1 O 0.00000 0.00169 0.43729 2 O -0.45723 -0.00500 -0.66284 3 O 0.45724 -0.00500 -0.66284 4 O 0.00002 0.01125 0.09045 5 O -0.00022 -0.01537 0.09690 6 O 0.00831 0.03143 -0.08468 7 O -0.00829 0.03142 -0.08475 8 O -0.00007 0.02133 -0.07963 9 O 0.00102 0.02612 0.10566 10 O -0.00140 -0.00004 -0.04250 11 O 0.00099 -0.00055 -0.04088 12 O 0.00196 -0.01003 0.07325 13 O 0.07835 -0.07518 0.10156 14 O -0.00001 -0.00789 -0.36029 15 O 0.00001 0.00036 0.50620 16 O -0.44714 -0.00005 -0.64896 17 O 0.44714 -0.00005 -0.64894 18 O -0.00005 0.02895 0.06463 19 O -0.00001 -0.03020 0.47723 20 O -0.03384 -0.00370 -0.04747 21 O 0.03384 -0.00373 -0.04754 22 O -0.00015 0.19656 0.02054 23 O 0.00019 -0.01303 0.06829 24 O -0.00809 0.00113 -0.04610 25 O 0.00768 0.00011 -0.04479 26 O -0.00617 -0.12993 0.02851 27 O -0.10336 0.04805 0.12577 28 O 0.10764 0.04794 0.11951 29 O -0.00001 0.00292 -0.35976 30 O 0.00003 0.00254 0.50226 31 O -0.45768 0.00485 -0.66303 32 O 0.45769 0.00484 -0.66302 33 O 0.00044 -0.04461 0.06126 34 O -0.00011 -0.01794 0.46795 35 O 0.00773 -0.03932 -0.08540 36 O -0.00772 -0.03927 -0.08554 37 O -0.00167 -0.14854 0.03962 38 O 0.00066 -0.02717 0.04014 39 O 0.00550 -0.00430 -0.01316 40 O -0.00537 -0.00469 -0.01282 41 O -0.00089 0.12604 0.02643 42 O -0.02916 0.08770 0.07828 43 O 0.02769 0.08985 0.07866 44 O 0.00001 0.00013 1.48634 45 O -0.00000 -0.01177 1.41314 46 O -0.00002 0.01409 1.41363 47 Ru -0.00001 -0.00016 1.63618 48 Ru -0.00001 0.07725 -2.42347 49 Ru -0.00007 -0.00569 -0.17095 50 Ru 0.00007 0.09226 -0.35752 51 Ru -0.00029 0.02047 0.00907 52 Ru 0.00001 -0.06526 -0.03883 53 Ru 0.00258 0.02474 -0.06046 54 Ru -0.00130 0.02186 0.11195 55 Ru 0.00000 -0.01121 1.64663 56 Ru 0.00001 -0.00037 -2.38216 57 Ru -0.00002 -0.09449 0.23143 58 Ru 0.00003 0.00345 -0.27427 59 Ru 0.00004 0.00401 -0.08923 60 Ru -0.00020 0.00212 -0.09978 61 Ru -0.00000 0.01113 1.64651 62 Ru 0.00000 -0.07807 -2.42382 63 Ru -0.00011 0.07704 0.22534 64 Ru 0.00012 -0.07904 -0.35248 65 Ru -0.00027 0.02152 -0.06599 66 Ru -0.00009 0.07436 -0.01446 67 Ru -0.00152 -0.00636 0.14115 68 O -0.00123 -0.01986 -0.07669 69 O -0.07460 -0.07696 0.10190 70 Ti -0.00750 0.05439 0.03800 71 Ti -0.00590 -0.05332 0.04220 72 Ti 0.00091 -0.00895 0.08579 73 O 0.00499 0.04059 0.06047 74 O 0.00196 -0.02181 0.22884 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O Ti O O ORu O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 -0.003848 20.119281 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000345 -0.013901 23.361253 ( 0.0000, 0.0000, 0.0000) 9 O 3.197449 -0.015531 22.748731 ( 0.0000, 0.0000, 0.0000) 10 O 1.248115 1.524285 21.384137 ( 0.0000, 0.0000, 0.0000) 11 O 5.147197 1.524272 21.384152 ( 0.0000, 0.0000, 0.0000) 12 O -0.000165 -0.001082 25.699780 ( 0.0000, 0.0000, 0.0000) 13 O 4.432976 1.517022 24.663804 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197670 3.112817 20.162099 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000251 2.934096 23.330933 ( 0.0000, 0.0000, 0.0000) 23 O 3.197341 3.080798 22.533644 ( 0.0000, 0.0000, 0.0000) 24 O 1.221017 4.655501 21.447816 ( 0.0000, 0.0000, 0.0000) 25 O 5.174176 4.655574 21.447554 ( 0.0000, 0.0000, 0.0000) 26 O 0.000309 3.002744 25.942318 ( 0.0000, 0.0000, 0.0000) 27 O 4.524780 4.644885 24.656988 ( 0.0000, 0.0000, 0.0000) 28 O 1.870558 4.644833 24.658845 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197611 6.204555 20.161405 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000497 6.375318 23.337434 ( 0.0000, 0.0000, 0.0000) 38 O 3.197134 6.235831 22.535738 ( 0.0000, 0.0000, 0.0000) 39 O 1.246540 7.787364 21.381391 ( 0.0000, 0.0000, 0.0000) 40 O 5.148721 7.787403 21.381600 ( 0.0000, 0.0000, 0.0000) 41 O -0.000250 6.291236 25.941583 ( 0.0000, 0.0000, 0.0000) 42 O 4.433918 7.788372 24.707415 ( 0.0000, 0.0000, 0.0000) 43 O 1.962069 7.788493 24.708119 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000006 -0.006688 21.397831 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197644 1.498185 21.445077 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198088 -0.008756 24.964831 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000219 1.564431 24.674816 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000061 3.084826 21.441731 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197566 4.658062 21.442541 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000032 6.226622 21.442140 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197625 7.813390 21.443568 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000347 7.754757 24.675522 ( 0.0000, 0.0000, 0.0000) 68 O 3.200145 0.029530 26.636132 ( 0.0000, 0.0000, 0.0000) 69 O 1.962768 1.516917 24.664857 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198086 6.130063 25.070147 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197920 3.157980 25.037548 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000136 4.661869 25.072254 ( 0.0000, 0.0000, 0.0000) 73 O 3.198247 3.005653 26.679764 ( 0.0000, 0.0000, 0.0000) 74 O 3.197823 6.242775 26.706928 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:29:07 -2.08 +inf -542.101482 3 1 iter: 2 07:30:03 -2.92 -3.02 -542.434734 3 1 iter: 3 07:30:59 -3.47 -2.34 -542.099480 3 1 iter: 4 07:31:55 -3.85 -3.28 -542.096019 3 1 iter: 5 07:32:51 -3.99 -3.18 -542.094726 3 1 iter: 6 07:33:47 -4.48 -3.18 -542.095208 3 1 iter: 7 07:34:43 -4.70 -3.43 -542.092833 3 1 iter: 8 07:35:39 -4.79 -3.31 -542.093623 3 1 iter: 9 07:36:35 -4.64 -3.62 -542.093838 2 1 iter: 10 07:37:30 -4.74 -3.68 -542.094310 3 1 iter: 11 07:38:26 -5.25 -3.56 -542.092506 3 1 iter: 12 07:39:22 -5.64 -3.92 -542.092594 2 1 iter: 13 07:40:18 -6.01 -4.03 -542.092656 2 1 iter: 14 07:41:13 -5.57 -4.09 -542.091969 3 1 iter: 15 07:42:10 -6.08 -3.98 -542.092379 3 1 iter: 16 07:43:05 -6.24 -4.30 -542.092313 2 1 iter: 17 07:44:01 -6.62 -4.41 -542.092249 2 1 iter: 18 07:44:57 -6.90 -4.27 -542.092315 2 1 iter: 19 07:45:53 -7.02 -4.52 -542.092389 2 1 iter: 20 07:46:48 -7.20 -4.66 -542.092262 2 1 iter: 21 07:47:44 -7.04 -4.54 -542.092473 2 1 iter: 22 07:48:40 -7.39 -4.70 -542.092360 2 1 iter: 23 07:49:36 -7.54 -4.79 -542.092348 2 1 Converged after 23 iterations. Dipole moment: (-60.025095, -47.203563, -0.769668) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.170171 Potential: -600.683515 External: +0.000000 XC: -401.304007 Entropy (-ST): -1.598485 Local: +25.524246 -------------------------- Free energy: -542.891590 Extrapolated: -542.092348 Dipole-layer corrected work functions: 5.686012, 8.021118 eV Fermi level: -6.85357 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.94890 0.48120 0 338 -6.89056 0.39430 0 339 -6.80971 0.26139 0 340 -6.80135 0.24823 1 337 -6.96183 0.49800 1 338 -6.91142 0.42716 1 339 -6.86178 0.34701 1 340 -6.82204 0.28122 No gap Forces in eV/Ang: 0 O -0.00000 -0.00516 -0.29101 1 O -0.00001 0.00174 0.43990 2 O -0.45740 -0.00466 -0.66228 3 O 0.45741 -0.00466 -0.66228 4 O 0.00004 0.00968 0.01818 5 O -0.00034 -0.01563 0.03104 6 O 0.00430 0.03137 -0.07833 7 O -0.00427 0.03135 -0.07842 8 O -0.00054 0.01591 -0.05185 9 O 0.00093 0.03037 0.09659 10 O -0.00265 0.00006 0.00210 11 O 0.00211 0.00031 0.00322 12 O 0.00167 -0.02852 0.13480 13 O 0.03003 -0.02641 0.09833 14 O -0.00002 -0.00782 -0.35902 15 O 0.00001 -0.00076 0.51098 16 O -0.44721 -0.00017 -0.64876 17 O 0.44721 -0.00017 -0.64874 18 O 0.00001 0.00319 0.01265 19 O -0.00016 -0.02394 0.42913 20 O -0.03214 -0.00384 -0.04804 21 O 0.03212 -0.00387 -0.04815 22 O 0.00061 0.17907 0.10070 23 O 0.00057 -0.03020 0.08204 24 O 0.01969 0.00402 -0.06108 25 O -0.02021 0.00318 -0.05958 26 O -0.00412 -0.12349 0.06954 27 O -0.19540 0.01392 0.11002 28 O 0.20094 0.01393 0.10296 29 O -0.00002 0.00280 -0.35814 30 O 0.00003 0.00366 0.50702 31 O -0.45787 0.00459 -0.66250 32 O 0.45788 0.00459 -0.66249 33 O 0.00054 -0.03008 0.02745 34 O -0.00031 -0.02641 0.42669 35 O 0.00369 -0.03851 -0.07899 36 O -0.00369 -0.03845 -0.07917 37 O -0.00023 -0.14499 0.08918 38 O 0.00125 0.00071 0.04432 39 O 0.01437 -0.01515 0.01583 40 O -0.01440 -0.01580 0.01614 41 O -0.00025 0.11140 0.07028 42 O -0.05389 0.03876 0.05706 43 O 0.05059 0.04050 0.05656 44 O 0.00001 0.00025 1.48602 45 O -0.00000 -0.01149 1.41367 46 O -0.00003 0.01368 1.41430 47 Ru -0.00002 -0.00013 1.63507 48 Ru -0.00001 0.07691 -2.42013 49 Ru -0.00007 -0.00527 -0.15665 50 Ru 0.00012 0.08711 -0.38061 51 Ru -0.00026 0.01078 0.05627 52 Ru 0.00018 -0.03807 0.00535 53 Ru 0.00084 0.00427 -0.04657 54 Ru -0.00168 0.00746 0.05794 55 Ru 0.00000 -0.01097 1.64608 56 Ru 0.00001 -0.00048 -2.38021 57 Ru -0.00001 -0.08308 0.25046 58 Ru 0.00008 0.00515 -0.29552 59 Ru -0.00003 0.00290 -0.02584 60 Ru -0.00034 -0.00432 -0.12132 61 Ru -0.00000 0.01088 1.64598 62 Ru 0.00001 -0.07761 -2.42047 63 Ru -0.00011 0.06475 0.24286 64 Ru 0.00019 -0.07493 -0.37423 65 Ru -0.00019 0.02264 -0.00784 66 Ru -0.00025 0.03612 0.03189 67 Ru -0.00274 0.02095 0.06994 68 O -0.00043 -0.01570 -0.03875 69 O -0.02838 -0.02793 0.10091 70 Ti -0.00356 0.13991 -0.07093 71 Ti -0.00237 -0.12224 0.13374 72 Ti 0.00280 0.00499 0.09862 73 O 0.00427 0.06055 0.05044 74 O 0.00217 0.00037 0.14808 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O Ti O O ORu O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197686 -0.003314 20.122319 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000422 -0.011870 23.355969 ( 0.0000, 0.0000, 0.0000) 9 O 3.197513 -0.014554 22.751532 ( 0.0000, 0.0000, 0.0000) 10 O 1.248124 1.523802 21.378580 ( 0.0000, 0.0000, 0.0000) 11 O 5.147153 1.523759 21.378685 ( 0.0000, 0.0000, 0.0000) 12 O 0.000038 -0.000627 25.695784 ( 0.0000, 0.0000, 0.0000) 13 O 4.435608 1.516961 24.670640 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197659 3.115013 20.164643 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000315 2.940395 23.327897 ( 0.0000, 0.0000, 0.0000) 23 O 3.197299 3.081017 22.536486 ( 0.0000, 0.0000, 0.0000) 24 O 1.220028 4.655711 21.445488 ( 0.0000, 0.0000, 0.0000) 25 O 5.175109 4.655747 21.445311 ( 0.0000, 0.0000, 0.0000) 26 O 0.000114 2.999095 25.940019 ( 0.0000, 0.0000, 0.0000) 27 O 4.523066 4.646388 24.674511 ( 0.0000, 0.0000, 0.0000) 28 O 1.872805 4.646319 24.676094 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197611 6.201839 20.164038 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000527 6.372184 23.334451 ( 0.0000, 0.0000, 0.0000) 38 O 3.197103 6.234736 22.538148 ( 0.0000, 0.0000, 0.0000) 39 O 1.246732 7.787236 21.376646 ( 0.0000, 0.0000, 0.0000) 40 O 5.148511 7.787302 21.376956 ( 0.0000, 0.0000, 0.0000) 41 O -0.000271 6.295045 25.940168 ( 0.0000, 0.0000, 0.0000) 42 O 4.434684 7.790785 24.713826 ( 0.0000, 0.0000, 0.0000) 43 O 1.961563 7.791031 24.714534 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000017 -0.006043 21.394367 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197623 1.498110 21.444448 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198371 -0.006826 24.962570 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000312 1.565508 24.673195 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000074 3.084776 21.434263 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197539 4.658306 21.444878 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000060 6.227383 21.436154 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197615 7.814256 21.443665 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000451 7.754128 24.676351 ( 0.0000, 0.0000, 0.0000) 68 O 3.200225 0.029234 26.633560 ( 0.0000, 0.0000, 0.0000) 69 O 1.960476 1.516722 24.671732 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197771 6.132613 25.084352 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197685 3.160049 25.052958 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000225 4.660901 25.072594 ( 0.0000, 0.0000, 0.0000) 73 O 3.198506 3.010805 26.696367 ( 0.0000, 0.0000, 0.0000) 74 O 3.197990 6.250266 26.725415 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:51:42 -2.24 +inf -542.194747 3 1 iter: 2 07:52:38 -2.48 -2.62 -548.738856 3 1 iter: 3 07:53:34 -2.69 -1.69 -542.155346 3 1 iter: 4 07:54:30 -3.47 -2.80 -542.114790 3 1 iter: 5 07:55:26 -4.05 -3.13 -542.113458 3 1 iter: 6 07:56:22 -4.22 -3.14 -542.105644 3 1 iter: 7 07:57:18 -4.41 -3.39 -542.103476 3 1 iter: 8 07:58:13 -4.84 -3.44 -542.103097 2 1 iter: 9 07:59:10 -5.08 -3.55 -542.103306 3 1 iter: 10 08:00:05 -5.01 -3.42 -542.101649 3 1 iter: 11 08:01:01 -5.02 -3.61 -542.104718 3 1 iter: 12 08:01:57 -5.28 -3.49 -542.103569 3 1 iter: 13 08:02:53 -5.49 -3.58 -542.101894 2 1 iter: 14 08:03:54 -5.65 -3.95 -542.102595 2 1 iter: 15 08:04:50 -5.99 -3.81 -542.102465 2 1 iter: 16 08:05:45 -6.27 -3.95 -542.101979 3 1 iter: 17 08:06:41 -6.51 -4.08 -542.102206 2 1 iter: 18 08:07:37 -5.97 -4.09 -542.102044 2 1 iter: 19 08:08:33 -5.82 -4.22 -542.101685 2 1 iter: 20 08:09:29 -6.39 -4.07 -542.101891 2 1 iter: 21 08:10:25 -6.71 -4.54 -542.101930 2 1 iter: 22 08:11:21 -7.08 -4.61 -542.101835 2 1 iter: 23 08:12:17 -6.99 -4.52 -542.101946 2 1 iter: 24 08:13:12 -7.69 -4.71 -542.101949 2 1 Converged after 24 iterations. Dipole moment: (-60.037011, -47.673894, -0.771398) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.698269 Potential: -600.304475 External: +0.000000 XC: -401.210783 Entropy (-ST): -1.598704 Local: +25.514393 -------------------------- Free energy: -542.901301 Extrapolated: -542.101949 Dipole-layer corrected work functions: 5.686595, 8.026950 eV Fermi level: -6.85677 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.95234 0.48151 0 338 -6.89501 0.39629 0 339 -6.81266 0.26098 0 340 -6.80526 0.24933 1 337 -6.96483 0.49773 1 338 -6.91459 0.42710 1 339 -6.86450 0.34620 1 340 -6.82567 0.28191 No gap Forces in eV/Ang: 0 O -0.00001 -0.00555 -0.29039 1 O -0.00001 0.00187 0.44293 2 O -0.45804 -0.00447 -0.66264 3 O 0.45805 -0.00448 -0.66265 4 O 0.00005 0.00133 -0.06160 5 O -0.00045 -0.01650 -0.01268 6 O 0.00090 0.03142 -0.07238 7 O -0.00088 0.03138 -0.07250 8 O -0.00105 0.00833 0.00814 9 O 0.00091 0.03520 0.07671 10 O -0.00432 0.01027 0.02941 11 O 0.00380 0.01117 0.03033 12 O 0.00079 -0.03381 0.13310 13 O -0.02277 0.02092 0.09645 14 O -0.00003 -0.00726 -0.35874 15 O 0.00001 -0.00072 0.51337 16 O -0.44796 -0.00022 -0.64951 17 O 0.44796 -0.00022 -0.64949 18 O 0.00003 -0.02076 -0.03357 19 O -0.00034 -0.02098 0.38264 20 O -0.03135 -0.00419 -0.04784 21 O 0.03132 -0.00422 -0.04797 22 O 0.00143 0.14812 0.14480 23 O 0.00106 -0.03723 0.05295 24 O 0.04572 0.00476 -0.07433 25 O -0.04594 0.00440 -0.07230 26 O -0.00100 -0.07067 0.08207 27 O -0.21986 0.02294 0.09619 28 O 0.21213 0.02333 0.09058 29 O -0.00002 0.00227 -0.35761 30 O 0.00002 0.00376 0.51033 31 O -0.45852 0.00444 -0.66286 32 O 0.45853 0.00444 -0.66285 33 O 0.00058 -0.00162 -0.01708 34 O -0.00053 -0.03064 0.38881 35 O -0.00012 -0.03801 -0.07205 36 O 0.00013 -0.03795 -0.07226 37 O 0.00047 -0.10757 0.13462 38 O 0.00195 0.02654 0.03200 39 O 0.01256 -0.01921 0.02845 40 O -0.01276 -0.02004 0.02959 41 O 0.00102 0.07333 0.09428 42 O -0.03992 -0.01060 0.02923 43 O 0.03889 -0.01090 0.02921 44 O 0.00002 0.00032 1.48309 45 O -0.00001 -0.01111 1.41154 46 O -0.00003 0.01339 1.41229 47 Ru -0.00002 -0.00020 1.63256 48 Ru -0.00001 0.07660 -2.42160 49 Ru -0.00006 -0.00564 -0.13875 50 Ru 0.00015 0.07901 -0.40034 51 Ru -0.00019 -0.01146 0.07885 52 Ru 0.00024 0.00647 0.07019 53 Ru -0.00178 -0.01134 -0.01340 54 Ru -0.00128 -0.01430 -0.01200 55 Ru -0.00000 -0.01067 1.64418 56 Ru 0.00000 -0.00071 -2.38193 57 Ru -0.00001 -0.07633 0.26515 58 Ru 0.00013 0.00767 -0.31634 59 Ru -0.00010 0.00563 0.07350 60 Ru -0.00035 -0.01815 -0.08585 61 Ru -0.00001 0.01070 1.64410 62 Ru 0.00001 -0.07717 -2.42235 63 Ru -0.00009 0.05663 0.25971 64 Ru 0.00023 -0.06895 -0.39226 65 Ru -0.00002 0.01047 0.07005 66 Ru -0.00033 -0.01695 0.08380 67 Ru -0.00311 0.03794 -0.02283 68 O 0.00127 -0.00852 0.01989 69 O 0.02241 0.02256 0.10043 70 Ti 0.00116 0.17277 0.01502 71 Ti 0.00226 -0.13976 0.15110 72 Ti 0.00483 0.01833 0.08386 73 O 0.00211 0.03864 -0.04122 74 O 0.00155 -0.01314 0.00645 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O Ti O O ORu O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197691 -0.002785 20.124493 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000417 -0.009511 23.352958 ( 0.0000, 0.0000, 0.0000) 9 O 3.197599 -0.012393 22.757267 ( 0.0000, 0.0000, 0.0000) 10 O 1.247731 1.523979 21.375145 ( 0.0000, 0.0000, 0.0000) 11 O 5.147507 1.523921 21.375353 ( 0.0000, 0.0000, 0.0000) 12 O 0.000207 -0.001038 25.695776 ( 0.0000, 0.0000, 0.0000) 13 O 4.439163 1.517639 24.681462 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197649 3.115725 20.166738 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000361 2.953021 23.329981 ( 0.0000, 0.0000, 0.0000) 23 O 3.197307 3.081033 22.540459 ( 0.0000, 0.0000, 0.0000) 24 O 1.220254 4.656000 21.440686 ( 0.0000, 0.0000, 0.0000) 25 O 5.174847 4.655983 21.440659 ( 0.0000, 0.0000, 0.0000) 26 O -0.000221 2.995541 25.941411 ( 0.0000, 0.0000, 0.0000) 27 O 4.518144 4.648176 24.694303 ( 0.0000, 0.0000, 0.0000) 28 O 1.877897 4.648064 24.695183 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197630 6.200185 20.166460 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000499 6.363547 23.336364 ( 0.0000, 0.0000, 0.0000) 38 O 3.197190 6.233341 22.541494 ( 0.0000, 0.0000, 0.0000) 39 O 1.246834 7.786539 21.374037 ( 0.0000, 0.0000, 0.0000) 40 O 5.148399 7.786624 21.374455 ( 0.0000, 0.0000, 0.0000) 41 O -0.000306 6.299428 25.943035 ( 0.0000, 0.0000, 0.0000) 42 O 4.435977 7.792117 24.721925 ( 0.0000, 0.0000, 0.0000) 43 O 1.960464 7.792491 24.722657 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000033 -0.005623 21.394451 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197608 1.498311 21.445166 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198569 -0.005364 24.958426 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000317 1.567214 24.674786 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000083 3.085186 21.429350 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197521 4.658088 21.444232 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000088 6.228039 21.432619 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197609 7.814833 21.445333 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000452 7.752800 24.680181 ( 0.0000, 0.0000, 0.0000) 68 O 3.200277 0.028324 26.629523 ( 0.0000, 0.0000, 0.0000) 69 O 1.957149 1.517262 24.682620 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197394 6.137207 25.088246 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197403 3.161249 25.059961 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000281 4.660048 25.074281 ( 0.0000, 0.0000, 0.0000) 73 O 3.198816 3.016294 26.703734 ( 0.0000, 0.0000, 0.0000) 74 O 3.198198 6.250608 26.734138 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:15:19 -2.39 +inf -542.133105 4 1 iter: 2 08:16:15 -2.94 -2.90 -542.724259 3 1 iter: 3 08:17:11 -3.36 -2.23 -542.198069 4 1 iter: 4 08:18:07 -3.78 -2.62 -542.119408 3 1 iter: 5 08:19:03 -4.36 -3.09 -542.125613 3 1 iter: 6 08:19:59 -4.51 -3.02 -542.110758 3 1 iter: 7 08:20:55 -4.62 -3.45 -542.112294 3 1 iter: 8 08:21:51 -4.70 -3.50 -542.111015 3 1 iter: 9 08:22:47 -4.77 -3.60 -542.112284 3 1 iter: 10 08:23:43 -5.00 -3.33 -542.110578 3 1 iter: 11 08:24:38 -5.23 -3.61 -542.111466 3 1 iter: 12 08:25:34 -5.34 -3.79 -542.110283 3 1 iter: 13 08:26:30 -5.85 -3.69 -542.110509 3 1 iter: 14 08:27:26 -6.00 -3.76 -542.110317 2 1 iter: 15 08:28:21 -6.13 -3.95 -542.110411 2 1 iter: 16 08:29:18 -6.11 -4.04 -542.110400 2 1 iter: 17 08:30:13 -6.01 -4.17 -542.111362 2 1 iter: 18 08:31:09 -6.59 -3.87 -542.110662 2 1 iter: 19 08:32:05 -6.67 -4.35 -542.110784 2 1 iter: 20 08:33:01 -7.02 -4.40 -542.110746 2 1 iter: 21 08:33:57 -6.88 -4.29 -542.110714 2 1 iter: 22 08:34:53 -6.96 -4.54 -542.110561 2 1 iter: 23 08:35:48 -7.60 -4.47 -542.110738 2 1 Converged after 23 iterations. Dipole moment: (-60.021912, -48.112209, -0.774035) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.947509 Potential: -599.703703 External: +0.000000 XC: -401.053613 Entropy (-ST): -1.600221 Local: +25.499179 -------------------------- Free energy: -542.910849 Extrapolated: -542.110738 Dipole-layer corrected work functions: 5.686741, 8.035097 eV Fermi level: -6.86092 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.95697 0.48215 0 338 -6.89913 0.39626 0 339 -6.81799 0.26287 0 340 -6.80914 0.24891 1 337 -6.96872 0.49741 1 338 -6.91767 0.42546 1 339 -6.86840 0.34580 1 340 -6.83080 0.28351 No gap Forces in eV/Ang: 0 O -0.00002 -0.00587 -0.29186 1 O -0.00002 0.00203 0.44689 2 O -0.45832 -0.00472 -0.66234 3 O 0.45833 -0.00473 -0.66234 4 O 0.00005 -0.00802 -0.10159 5 O -0.00054 -0.01818 -0.02274 6 O -0.00057 0.03161 -0.06960 7 O 0.00058 0.03156 -0.06974 8 O -0.00115 -0.00493 0.06461 9 O 0.00026 0.03000 0.04584 10 O -0.00847 0.02203 0.05047 11 O 0.00834 0.02315 0.05161 12 O -0.00057 -0.02781 0.11492 13 O -0.05394 0.03236 0.05921 14 O -0.00003 -0.00608 -0.35885 15 O 0.00001 0.00016 0.51529 16 O -0.44862 -0.00020 -0.64948 17 O 0.44863 -0.00020 -0.64947 18 O 0.00001 -0.03914 -0.06112 19 O -0.00053 -0.02388 0.35452 20 O -0.03265 -0.00456 -0.04630 21 O 0.03261 -0.00457 -0.04644 22 O 0.00086 0.06097 0.14662 23 O 0.00135 -0.03518 0.00641 24 O 0.05222 0.00189 -0.06781 25 O -0.05169 0.00208 -0.06554 26 O 0.00147 -0.00049 0.07451 27 O -0.14659 0.04468 0.09256 28 O 0.14049 0.04518 0.09106 29 O -0.00003 0.00112 -0.35760 30 O 0.00001 0.00303 0.51376 31 O -0.45877 0.00466 -0.66255 32 O 0.45878 0.00467 -0.66254 33 O 0.00048 0.02747 -0.04989 34 O -0.00076 -0.02783 0.36801 35 O -0.00211 -0.03802 -0.06800 36 O 0.00212 -0.03796 -0.06820 37 O 0.00085 -0.09761 0.15680 38 O 0.00228 0.03884 0.00730 39 O 0.00546 -0.01821 0.04721 40 O -0.00555 -0.01935 0.04810 41 O 0.00300 0.05232 0.09746 42 O -0.01585 -0.04241 -0.03171 43 O 0.01624 -0.04524 -0.03065 44 O 0.00001 0.00037 1.48200 45 O -0.00001 -0.01113 1.41106 46 O -0.00003 0.01362 1.41183 47 Ru -0.00002 -0.00039 1.63177 48 Ru -0.00000 0.07620 -2.41978 49 Ru -0.00003 -0.00604 -0.12057 50 Ru 0.00017 0.06925 -0.40449 51 Ru -0.00020 -0.02593 0.04178 52 Ru 0.00025 0.02320 0.09674 53 Ru -0.00379 -0.01999 0.05768 54 Ru -0.00042 -0.03875 -0.04486 55 Ru -0.00001 -0.01075 1.64387 56 Ru -0.00000 -0.00091 -2.37881 57 Ru -0.00001 -0.07616 0.27208 58 Ru 0.00018 0.01026 -0.32573 59 Ru -0.00001 0.01784 0.14248 60 Ru -0.00010 -0.01895 -0.02736 61 Ru -0.00001 0.01097 1.64387 62 Ru 0.00002 -0.07672 -2.42116 63 Ru -0.00006 0.05472 0.27195 64 Ru 0.00024 -0.06153 -0.39584 65 Ru 0.00027 -0.01432 0.11833 66 Ru -0.00022 -0.04475 0.09451 67 Ru -0.00238 0.04543 -0.07262 68 O 0.00422 -0.00058 0.08643 69 O 0.05208 0.03306 0.05809 70 Ti 0.00631 0.13909 0.19059 71 Ti 0.00646 -0.11953 0.17833 72 Ti 0.00341 0.02753 0.05606 73 O 0.00152 0.00190 -0.03275 74 O -0.00006 0.00203 -0.14456 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197699 -0.002341 20.125286 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000440 -0.006446 23.349400 ( 0.0000, 0.0000, 0.0000) 9 O 3.197709 -0.009467 22.763957 ( 0.0000, 0.0000, 0.0000) 10 O 1.247212 1.524434 21.370338 ( 0.0000, 0.0000, 0.0000) 11 O 5.147972 1.524376 21.370711 ( 0.0000, 0.0000, 0.0000) 12 O 0.000429 -0.001735 25.694761 ( 0.0000, 0.0000, 0.0000) 13 O 4.441951 1.520231 24.696192 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197634 3.116417 20.168144 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000459 2.967507 23.332821 ( 0.0000, 0.0000, 0.0000) 23 O 3.197324 3.080721 22.544693 ( 0.0000, 0.0000, 0.0000) 24 O 1.221287 4.656401 21.433901 ( 0.0000, 0.0000, 0.0000) 25 O 5.173765 4.656328 21.434101 ( 0.0000, 0.0000, 0.0000) 26 O -0.000572 2.991804 25.942558 ( 0.0000, 0.0000, 0.0000) 27 O 4.509740 4.651948 24.724709 ( 0.0000, 0.0000, 0.0000) 28 O 1.886367 4.651702 24.724749 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197654 6.198293 20.168376 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000524 6.352976 23.339270 ( 0.0000, 0.0000, 0.0000) 38 O 3.197328 6.232471 22.545337 ( 0.0000, 0.0000, 0.0000) 39 O 1.247136 7.785343 21.370049 ( 0.0000, 0.0000, 0.0000) 40 O 5.148074 7.785440 21.370642 ( 0.0000, 0.0000, 0.0000) 41 O -0.000251 6.305395 25.946501 ( 0.0000, 0.0000, 0.0000) 42 O 4.437532 7.792210 24.731824 ( 0.0000, 0.0000, 0.0000) 43 O 1.959274 7.792678 24.732609 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000056 -0.005663 21.393091 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197586 1.499446 21.447347 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198796 -0.003563 24.955724 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000382 1.568806 24.673856 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000098 3.085986 21.424561 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197486 4.657589 21.444437 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000119 6.228442 21.429163 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197593 7.814312 21.448408 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000487 7.751784 24.681774 ( 0.0000, 0.0000, 0.0000) 68 O 3.200498 0.027468 26.626740 ( 0.0000, 0.0000, 0.0000) 69 O 1.954739 1.519682 24.697348 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197089 6.144554 25.103006 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197195 3.162079 25.076878 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000313 4.659414 25.076787 ( 0.0000, 0.0000, 0.0000) 73 O 3.199257 3.023840 26.720204 ( 0.0000, 0.0000, 0.0000) 74 O 3.198451 6.254305 26.749113 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:37:55 -2.04 +inf -542.210023 4 1 iter: 2 08:38:52 -2.32 -2.60 -548.739821 3 1 iter: 3 08:39:48 -2.68 -1.68 -542.194854 4 1 iter: 4 08:40:44 -3.20 -2.64 -542.151259 4 1 iter: 5 08:41:40 -4.03 -2.77 -542.125129 3 1 iter: 6 08:42:36 -4.06 -3.05 -542.115608 2 1 iter: 7 08:43:31 -4.46 -3.29 -542.124832 3 1 iter: 8 08:44:27 -4.28 -3.07 -542.114317 3 1 iter: 9 08:45:23 -4.51 -3.27 -542.114291 3 1 iter: 10 08:46:19 -4.58 -3.33 -542.112930 3 1 iter: 11 08:47:15 -4.88 -3.54 -542.114483 3 1 iter: 12 08:48:11 -4.93 -3.64 -542.113544 3 1 iter: 13 08:49:07 -5.14 -3.42 -542.113212 2 1 iter: 14 08:50:03 -5.42 -3.85 -542.112960 3 1 iter: 15 08:50:59 -5.90 -3.89 -542.113000 2 1 iter: 16 08:51:55 -6.01 -3.70 -542.112784 3 1 iter: 17 08:52:51 -5.89 -3.90 -542.114289 3 1 iter: 18 08:53:46 -6.14 -3.83 -542.113135 3 1 iter: 19 08:54:42 -6.10 -4.18 -542.113323 2 1 iter: 20 08:55:38 -6.35 -4.15 -542.113525 2 1 iter: 21 08:56:34 -6.42 -4.08 -542.113154 2 1 iter: 22 08:57:30 -6.45 -4.04 -542.113297 2 1 iter: 23 08:58:26 -6.57 -4.41 -542.113369 2 1 iter: 24 08:59:21 -6.88 -4.53 -542.113054 2 1 iter: 25 09:00:18 -7.12 -4.55 -542.113204 2 1 iter: 26 09:01:13 -7.59 -4.87 -542.113266 2 1 Converged after 26 iterations. Dipole moment: (-60.024725, -48.637889, -0.779540) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.341566 Potential: -599.196001 External: +0.000000 XC: -400.920877 Entropy (-ST): -1.601638 Local: +25.462864 -------------------------- Free energy: -542.914085 Extrapolated: -542.113266 Dipole-layer corrected work functions: 5.686616, 8.051674 eV Fermi level: -6.86914 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96570 0.48282 0 338 -6.90822 0.39765 0 339 -6.82723 0.26449 0 340 -6.81783 0.24964 1 337 -6.97685 0.49730 1 338 -6.92521 0.42440 1 339 -6.87658 0.34571 1 340 -6.83986 0.28488 No gap Forces in eV/Ang: 0 O -0.00002 -0.00616 -0.29384 1 O -0.00003 0.00228 0.44837 2 O -0.45829 -0.00468 -0.66190 3 O 0.45830 -0.00469 -0.66189 4 O 0.00008 -0.01760 -0.09635 5 O -0.00072 -0.02166 -0.04825 6 O -0.00095 0.03254 -0.06838 7 O 0.00093 0.03248 -0.06853 8 O -0.00128 -0.04402 0.12734 9 O -0.00071 -0.00073 -0.02762 10 O -0.01351 0.03799 0.07854 11 O 0.01407 0.03872 0.07934 12 O -0.00247 -0.00822 0.06798 13 O -0.07155 0.02129 -0.05227 14 O -0.00004 -0.00525 -0.35831 15 O 0.00001 0.00094 0.51707 16 O -0.44895 -0.00029 -0.64912 17 O 0.44896 -0.00028 -0.64912 18 O -0.00000 -0.05650 -0.07603 19 O -0.00081 -0.02768 0.31460 20 O -0.03313 -0.00505 -0.04566 21 O 0.03309 -0.00504 -0.04581 22 O 0.00073 0.02141 0.12714 23 O 0.00151 -0.02326 -0.03036 24 O 0.02706 -0.00652 -0.00637 25 O -0.02640 -0.00539 -0.00555 26 O 0.00396 0.07294 0.05685 27 O -0.01057 0.01206 -0.01240 28 O -0.00223 0.01666 -0.00770 29 O -0.00003 0.00011 -0.35730 30 O -0.00000 0.00230 0.51728 31 O -0.45869 0.00468 -0.66211 32 O 0.45869 0.00468 -0.66211 33 O 0.00024 0.05913 -0.07219 34 O -0.00107 -0.02348 0.33731 35 O -0.00300 -0.03893 -0.06544 36 O 0.00301 -0.03887 -0.06562 37 O 0.00099 -0.05621 0.14262 38 O 0.00135 0.03214 -0.01972 39 O -0.00610 -0.00972 0.08316 40 O 0.00611 -0.01173 0.08308 41 O 0.00522 0.01601 0.08724 42 O -0.01626 -0.04920 -0.10162 43 O 0.01074 -0.05404 -0.09948 44 O -0.00001 0.00061 1.48193 45 O -0.00001 -0.01053 1.41144 46 O -0.00001 0.01303 1.41220 47 Ru -0.00002 -0.00040 1.63003 48 Ru 0.00001 0.07626 -2.41773 49 Ru 0.00001 -0.00601 -0.09954 50 Ru 0.00022 0.06331 -0.40648 51 Ru -0.00028 -0.02668 0.00645 52 Ru 0.00027 0.00704 0.08775 53 Ru -0.00444 -0.02994 0.12783 54 Ru 0.00033 -0.04305 0.00112 55 Ru -0.00001 -0.01040 1.64244 56 Ru -0.00002 -0.00124 -2.37652 57 Ru -0.00003 -0.07549 0.27967 58 Ru 0.00025 0.01241 -0.33189 59 Ru 0.00012 0.03251 0.18058 60 Ru 0.00050 -0.00762 0.01995 61 Ru -0.00002 0.01061 1.64269 62 Ru 0.00002 -0.07662 -2.41944 63 Ru -0.00001 0.05217 0.28611 64 Ru 0.00028 -0.05764 -0.39805 65 Ru 0.00049 -0.04380 0.14275 66 Ru 0.00020 -0.04074 0.07427 67 Ru -0.00094 0.01977 -0.04515 68 O 0.00767 0.00303 0.16048 69 O 0.06478 0.02107 -0.05202 70 Ti 0.01120 0.10655 0.24119 71 Ti 0.01070 -0.08136 0.18416 72 Ti 0.00190 0.03894 0.03741 73 O 0.00333 -0.05863 0.00660 74 O -0.00293 0.04592 -0.12276 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197699 -0.002611 20.123610 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000412 -0.007339 23.351102 ( 0.0000, 0.0000, 0.0000) 9 O 3.197700 -0.009288 22.764214 ( 0.0000, 0.0000, 0.0000) 10 O 1.246989 1.524998 21.372379 ( 0.0000, 0.0000, 0.0000) 11 O 5.148202 1.524962 21.372754 ( 0.0000, 0.0000, 0.0000) 12 O 0.000363 -0.002397 25.697890 ( 0.0000, 0.0000, 0.0000) 13 O 4.440765 1.518711 24.694435 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197635 3.115767 20.166845 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000484 2.967979 23.336067 ( 0.0000, 0.0000, 0.0000) 23 O 3.197355 3.079533 22.543952 ( 0.0000, 0.0000, 0.0000) 24 O 1.221945 4.656298 21.433656 ( 0.0000, 0.0000, 0.0000) 25 O 5.173120 4.656242 21.433866 ( 0.0000, 0.0000, 0.0000) 26 O -0.000472 2.990769 25.943785 ( 0.0000, 0.0000, 0.0000) 27 O 4.507700 4.652409 24.721147 ( 0.0000, 0.0000, 0.0000) 28 O 1.888243 4.652184 24.721389 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197663 6.198712 20.167185 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000545 6.351944 23.342262 ( 0.0000, 0.0000, 0.0000) 38 O 3.197344 6.233578 22.544511 ( 0.0000, 0.0000, 0.0000) 39 O 1.247237 7.785092 21.372018 ( 0.0000, 0.0000, 0.0000) 40 O 5.147973 7.785142 21.372602 ( 0.0000, 0.0000, 0.0000) 41 O -0.000156 6.307342 25.948121 ( 0.0000, 0.0000, 0.0000) 42 O 4.436462 7.792778 24.729091 ( 0.0000, 0.0000, 0.0000) 43 O 1.960230 7.793164 24.729907 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000060 -0.006169 21.393757 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197595 1.498899 21.449023 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198682 -0.004083 24.958538 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000372 1.567648 24.674097 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000093 3.086468 21.428343 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197489 4.657186 21.443224 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000108 6.227930 21.432278 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197591 7.814189 21.449982 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000423 7.753038 24.680923 ( 0.0000, 0.0000, 0.0000) 68 O 3.200607 0.027504 26.629696 ( 0.0000, 0.0000, 0.0000) 69 O 1.955826 1.518215 24.695648 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197288 6.147480 25.106424 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197413 3.159254 25.080497 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000187 4.660367 25.078966 ( 0.0000, 0.0000, 0.0000) 73 O 3.199295 3.022235 26.722602 ( 0.0000, 0.0000, 0.0000) 74 O 3.198391 6.255767 26.749811 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:03:20 -3.08 +inf -542.161094 3 1 iter: 2 09:04:16 -3.02 -2.91 -544.047343 3 1 iter: 3 09:05:11 -3.18 -1.96 -542.151489 3 1 iter: 4 09:06:07 -3.94 -2.89 -542.129750 3 1 iter: 5 09:07:03 -4.85 -3.32 -542.122108 3 1 iter: 6 09:07:59 -5.19 -3.65 -542.121192 3 1 iter: 7 09:08:55 -5.45 -3.75 -542.120465 3 1 iter: 8 09:09:51 -5.43 -3.63 -542.120634 2 1 iter: 9 09:10:47 -5.61 -3.99 -542.120417 2 1 iter: 10 09:11:43 -5.82 -4.08 -542.120286 2 1 iter: 11 09:12:39 -5.92 -4.08 -542.120450 3 1 iter: 12 09:13:35 -6.15 -4.16 -542.120632 2 1 iter: 13 09:14:30 -6.49 -4.06 -542.120028 2 1 iter: 14 09:15:26 -6.69 -4.16 -542.120495 2 1 iter: 15 09:16:22 -6.83 -4.28 -542.120573 2 1 iter: 16 09:17:18 -6.99 -4.25 -542.120476 2 1 iter: 17 09:18:14 -7.28 -4.37 -542.120490 2 1 iter: 18 09:19:10 -7.57 -4.46 -542.120467 2 1 Converged after 18 iterations. Dipole moment: (-60.033729, -48.442960, -0.778624) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +432.845474 Potential: -598.796997 External: +0.000000 XC: -400.837468 Entropy (-ST): -1.601390 Local: +25.469219 -------------------------- Free energy: -542.921161 Extrapolated: -542.120467 Dipole-layer corrected work functions: 5.687283, 8.049561 eV Fermi level: -6.86842 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96402 0.48155 0 338 -6.90743 0.39753 0 339 -6.82563 0.26309 0 340 -6.81755 0.25033 1 337 -6.97649 0.49775 1 338 -6.92485 0.42496 1 339 -6.87565 0.34537 1 340 -6.83805 0.28309 No gap Forces in eV/Ang: 0 O -0.00002 -0.00585 -0.29555 1 O -0.00003 0.00231 0.44807 2 O -0.45883 -0.00495 -0.66227 3 O 0.45883 -0.00496 -0.66226 4 O 0.00015 -0.01421 -0.03755 5 O -0.00078 -0.02264 -0.03535 6 O 0.00070 0.03306 -0.07319 7 O -0.00071 0.03300 -0.07336 8 O -0.00106 -0.02507 0.10702 9 O -0.00099 -0.00615 -0.01861 10 O -0.02024 0.02557 0.08893 11 O 0.02065 0.02622 0.09001 12 O -0.00148 0.00328 0.03540 13 O -0.04822 0.02343 -0.03156 14 O -0.00003 -0.00525 -0.35920 15 O 0.00001 0.00049 0.51683 16 O -0.44954 -0.00022 -0.64925 17 O 0.44956 -0.00022 -0.64925 18 O 0.00002 -0.05939 -0.04915 19 O -0.00083 -0.03037 0.34162 20 O -0.03312 -0.00503 -0.04950 21 O 0.03309 -0.00500 -0.04965 22 O 0.00093 0.02347 0.09580 23 O 0.00121 0.00449 -0.03031 24 O 0.01216 -0.00774 0.01439 25 O -0.01134 -0.00688 0.01502 26 O 0.00332 0.08111 0.03689 27 O 0.04766 0.02207 0.01941 28 O -0.05497 0.02484 0.02405 29 O -0.00003 -0.00000 -0.35853 30 O -0.00001 0.00277 0.51715 31 O -0.45919 0.00490 -0.66248 32 O 0.45919 0.00490 -0.66248 33 O 0.00008 0.05707 -0.04552 34 O -0.00104 -0.01871 0.35964 35 O -0.00137 -0.03998 -0.07006 36 O 0.00138 -0.03994 -0.07023 37 O -0.00023 -0.04359 0.09720 38 O 0.00090 0.00776 -0.02812 39 O -0.01120 -0.01379 0.09029 40 O 0.01134 -0.01480 0.09026 41 O 0.00364 -0.00010 0.06742 42 O 0.01127 -0.04054 -0.07885 43 O -0.01513 -0.04364 -0.07717 44 O -0.00001 0.00057 1.47806 45 O -0.00001 -0.01082 1.40711 46 O -0.00001 0.01341 1.40778 47 Ru -0.00002 -0.00043 1.63184 48 Ru 0.00001 0.07635 -2.42425 49 Ru 0.00002 -0.00631 -0.11236 50 Ru 0.00020 0.06944 -0.39827 51 Ru -0.00030 -0.01085 0.00141 52 Ru 0.00019 -0.01064 0.03550 53 Ru -0.00358 -0.02522 0.11719 54 Ru -0.00007 -0.02438 0.04667 55 Ru -0.00001 -0.01065 1.64379 56 Ru -0.00002 -0.00113 -2.38290 57 Ru -0.00003 -0.07856 0.26853 58 Ru 0.00024 0.01124 -0.32232 59 Ru 0.00014 0.02919 0.13274 60 Ru 0.00065 0.00196 0.03396 61 Ru -0.00002 0.01085 1.64419 62 Ru 0.00003 -0.07685 -2.42599 63 Ru 0.00000 0.05543 0.27585 64 Ru 0.00026 -0.06281 -0.39120 65 Ru 0.00049 -0.04158 0.10585 66 Ru 0.00037 -0.01615 0.02372 67 Ru -0.00004 -0.00828 0.01384 68 O 0.00487 -0.00403 0.12408 69 O 0.04259 0.02304 -0.03223 70 Ti 0.00831 0.04648 0.13880 71 Ti 0.00801 -0.02833 0.11661 72 Ti -0.00058 0.03135 0.02375 73 O 0.00240 -0.05672 0.04742 74 O -0.00150 0.04414 -0.02181 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197704 -0.003260 20.120860 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000368 -0.008612 23.354675 ( 0.0000, 0.0000, 0.0000) 9 O 3.197678 -0.008808 22.765233 ( 0.0000, 0.0000, 0.0000) 10 O 1.246020 1.526276 21.376689 ( 0.0000, 0.0000, 0.0000) 11 O 5.149176 1.526296 21.377131 ( 0.0000, 0.0000, 0.0000) 12 O 0.000290 -0.003403 25.702904 ( 0.0000, 0.0000, 0.0000) 13 O 4.437948 1.516900 24.693092 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197635 3.113822 20.164117 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000598 2.971019 23.343165 ( 0.0000, 0.0000, 0.0000) 23 O 3.197424 3.077721 22.542893 ( 0.0000, 0.0000, 0.0000) 24 O 1.223187 4.656001 21.432967 ( 0.0000, 0.0000, 0.0000) 25 O 5.171901 4.655984 21.433242 ( 0.0000, 0.0000, 0.0000) 26 O -0.000247 2.989593 25.945856 ( 0.0000, 0.0000, 0.0000) 27 O 4.504024 4.654773 24.721587 ( 0.0000, 0.0000, 0.0000) 28 O 1.891630 4.654588 24.722271 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197679 6.199860 20.164844 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000588 6.348701 23.348613 ( 0.0000, 0.0000, 0.0000) 38 O 3.197376 6.235463 22.543065 ( 0.0000, 0.0000, 0.0000) 39 O 1.247263 7.784085 21.376264 ( 0.0000, 0.0000, 0.0000) 40 O 5.147944 7.784046 21.376877 ( 0.0000, 0.0000, 0.0000) 41 O 0.000093 6.312001 25.951901 ( 0.0000, 0.0000, 0.0000) 42 O 4.435099 7.793438 24.724402 ( 0.0000, 0.0000, 0.0000) 43 O 1.961426 7.793649 24.725308 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000080 -0.007069 21.393838 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197609 1.497556 21.452377 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198475 -0.005003 24.966012 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000388 1.565202 24.674693 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000086 3.087940 21.435878 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197499 4.656579 21.442681 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000084 6.226317 21.438483 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197589 7.813911 21.453096 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000346 7.755064 24.679573 ( 0.0000, 0.0000, 0.0000) 68 O 3.200928 0.027352 26.637432 ( 0.0000, 0.0000, 0.0000) 69 O 1.958480 1.516473 24.694410 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197750 6.154806 25.120788 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197935 3.153916 25.095922 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000007 4.662627 25.083824 ( 0.0000, 0.0000, 0.0000) 73 O 3.199485 3.019664 26.735311 ( 0.0000, 0.0000, 0.0000) 74 O 3.198323 6.262862 26.759389 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:21:16 -2.27 +inf -542.228988 4 1 iter: 2 09:22:12 -2.80 -2.61 -542.462165 4 1 iter: 3 09:23:08 -3.22 -2.32 -542.745653 4 1 iter: 4 09:24:04 -3.48 -2.20 -542.158415 3 1 iter: 5 09:25:00 -4.35 -2.96 -542.133654 3 1 iter: 6 09:25:56 -4.55 -3.36 -542.131381 3 1 iter: 7 09:26:52 -4.85 -3.35 -542.131471 3 1 iter: 8 09:27:48 -4.97 -3.26 -542.131334 3 1 iter: 9 09:28:43 -5.02 -3.65 -542.131001 3 1 iter: 10 09:29:40 -5.45 -3.62 -542.130699 3 1 iter: 11 09:30:36 -5.37 -3.79 -542.130959 3 1 iter: 12 09:31:31 -5.54 -3.75 -542.130933 2 1 iter: 13 09:32:27 -5.74 -3.89 -542.129877 3 1 iter: 14 09:33:23 -5.91 -3.67 -542.131152 3 1 iter: 15 09:34:19 -6.48 -3.90 -542.130864 2 1 iter: 16 09:35:15 -6.69 -3.99 -542.130909 2 1 iter: 17 09:36:11 -6.69 -4.12 -542.130664 2 1 iter: 18 09:37:07 -6.63 -4.31 -542.130650 2 1 iter: 19 09:38:03 -6.52 -4.42 -542.130342 2 1 iter: 20 09:38:59 -6.97 -4.28 -542.130597 2 1 iter: 21 09:39:55 -7.09 -4.53 -542.130413 2 1 iter: 22 09:40:51 -7.37 -4.53 -542.130526 2 1 iter: 23 09:41:47 -7.71 -4.73 -542.130506 2 1 Converged after 23 iterations. Dipole moment: (-60.065156, -48.124721, -0.779298) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.664858 Potential: -597.846714 External: +0.000000 XC: -400.616924 Entropy (-ST): -1.601097 Local: +25.468822 -------------------------- Free energy: -542.931055 Extrapolated: -542.130506 Dipole-layer corrected work functions: 5.686630, 8.050953 eV Fermi level: -6.86879 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96421 0.48130 0 338 -6.90716 0.39651 0 339 -6.82452 0.26073 0 340 -6.81891 0.25188 1 337 -6.97713 0.49809 1 338 -6.92620 0.42647 1 339 -6.87655 0.34626 1 340 -6.83756 0.28169 No gap Forces in eV/Ang: 0 O -0.00000 -0.00567 -0.29854 1 O -0.00003 0.00253 0.44455 2 O -0.45834 -0.00505 -0.66237 3 O 0.45834 -0.00505 -0.66236 4 O 0.00026 -0.00733 0.04566 5 O -0.00094 -0.02484 -0.02001 6 O 0.00393 0.03368 -0.07859 7 O -0.00394 0.03361 -0.07876 8 O -0.00027 -0.00803 0.06417 9 O -0.00139 -0.01500 -0.01162 10 O -0.02612 0.01333 0.11360 11 O 0.02601 0.01389 0.11386 12 O -0.00088 0.02052 -0.00515 13 O -0.01147 0.02585 0.00639 14 O -0.00003 -0.00612 -0.35736 15 O 0.00002 -0.00014 0.51465 16 O -0.44908 -0.00024 -0.64890 17 O 0.44911 -0.00024 -0.64890 18 O 0.00012 -0.04324 0.00314 19 O -0.00093 -0.03395 0.37365 20 O -0.03231 -0.00527 -0.05155 21 O 0.03229 -0.00523 -0.05171 22 O 0.00016 0.01097 0.03156 23 O 0.00068 0.03481 -0.03853 24 O -0.00848 -0.00923 0.05102 25 O 0.00957 -0.00878 0.05120 26 O 0.00218 0.08174 0.01707 27 O 0.10981 0.02571 0.07897 28 O -0.11062 0.02516 0.08336 29 O -0.00003 0.00090 -0.35761 30 O -0.00002 0.00334 0.51570 31 O -0.45868 0.00502 -0.66256 32 O 0.45868 0.00502 -0.66255 33 O -0.00014 0.04039 0.00130 34 O -0.00101 -0.01307 0.38750 35 O 0.00170 -0.04173 -0.07529 36 O -0.00169 -0.04168 -0.07543 37 O -0.00099 -0.01380 0.00978 38 O 0.00051 -0.01774 -0.04074 39 O -0.02117 -0.01328 0.10541 40 O 0.02164 -0.01250 0.10460 41 O 0.00024 -0.02953 0.03428 42 O 0.02760 -0.01607 -0.03802 43 O -0.02894 -0.01603 -0.03595 44 O -0.00002 0.00065 1.48369 45 O -0.00001 -0.01101 1.41237 46 O -0.00001 0.01368 1.41286 47 Ru -0.00002 -0.00036 1.63176 48 Ru 0.00002 0.07689 -2.42283 49 Ru 0.00003 -0.00717 -0.11648 50 Ru 0.00021 0.08789 -0.38158 51 Ru 0.00007 0.00619 0.02298 52 Ru 0.00006 -0.02359 -0.01568 53 Ru -0.00122 -0.00487 0.06227 54 Ru -0.00005 0.04808 0.10815 55 Ru -0.00001 -0.01064 1.64240 56 Ru -0.00003 -0.00109 -2.38230 57 Ru -0.00008 -0.08337 0.26558 58 Ru 0.00022 0.00800 -0.30017 59 Ru 0.00032 0.00352 0.06074 60 Ru 0.00091 0.00695 0.02754 61 Ru -0.00002 0.01070 1.64318 62 Ru 0.00003 -0.07749 -2.42430 63 Ru 0.00005 0.06035 0.27351 64 Ru 0.00023 -0.07829 -0.37760 65 Ru 0.00021 -0.01781 0.04627 66 Ru 0.00058 0.01889 -0.02798 67 Ru 0.00189 -0.07122 0.09792 68 O -0.00035 -0.02163 0.06417 69 O 0.00655 0.02478 0.00518 70 Ti 0.00160 -0.04975 0.01364 71 Ti 0.00092 0.05977 -0.04486 72 Ti -0.00013 0.01051 -0.02220 73 O -0.00251 -0.04927 0.13687 74 O 0.00130 0.03573 0.10516 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197714 -0.003769 20.119709 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000362 -0.009040 23.357076 ( 0.0000, 0.0000, 0.0000) 9 O 3.197659 -0.008329 22.766444 ( 0.0000, 0.0000, 0.0000) 10 O 1.244844 1.527467 21.380028 ( 0.0000, 0.0000, 0.0000) 11 O 5.150339 1.527534 21.380563 ( 0.0000, 0.0000, 0.0000) 12 O 0.000290 -0.003672 25.704874 ( 0.0000, 0.0000, 0.0000) 13 O 4.435705 1.517469 24.695297 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197633 3.112126 20.162461 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000717 2.975493 23.348283 ( 0.0000, 0.0000, 0.0000) 23 O 3.197477 3.077062 22.542689 ( 0.0000, 0.0000, 0.0000) 24 O 1.223991 4.655712 21.432297 ( 0.0000, 0.0000, 0.0000) 25 O 5.171112 4.655724 21.432665 ( 0.0000, 0.0000, 0.0000) 26 O -0.000089 2.989918 25.947172 ( 0.0000, 0.0000, 0.0000) 27 O 4.501500 4.657767 24.731622 ( 0.0000, 0.0000, 0.0000) 28 O 1.893953 4.657590 24.732590 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197690 6.200801 20.163532 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000636 6.345071 23.352943 ( 0.0000, 0.0000, 0.0000) 38 O 3.197415 6.236426 22.542550 ( 0.0000, 0.0000, 0.0000) 39 O 1.246999 7.782951 21.379571 ( 0.0000, 0.0000, 0.0000) 40 O 5.148203 7.782867 21.380237 ( 0.0000, 0.0000, 0.0000) 41 O 0.000300 6.315617 25.955142 ( 0.0000, 0.0000, 0.0000) 42 O 4.434663 7.793280 24.722678 ( 0.0000, 0.0000, 0.0000) 43 O 1.961823 7.793380 24.723703 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000096 -0.007659 21.393221 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197613 1.496735 21.455098 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198391 -0.005181 24.971968 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000447 1.564568 24.675347 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000080 3.089072 21.440725 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197511 4.656228 21.443811 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000072 6.225002 21.442397 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197593 7.813628 21.455547 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000371 7.755166 24.679337 ( 0.0000, 0.0000, 0.0000) 68 O 3.201234 0.026788 26.644310 ( 0.0000, 0.0000, 0.0000) 69 O 1.960629 1.517027 24.696686 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198069 6.161102 25.138740 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198298 3.151144 25.113427 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000148 4.664265 25.086955 ( 0.0000, 0.0000, 0.0000) 73 O 3.199668 3.018957 26.752721 ( 0.0000, 0.0000, 0.0000) 74 O 3.198358 6.271623 26.773808 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:43:54 -2.26 +inf -542.557463 3 1 iter: 2 09:44:50 -1.94 -2.33 -570.976940 3 1 iter: 3 09:45:46 -2.41 -1.34 -545.782649 3 1 iter: 4 09:46:42 -2.33 -1.84 -542.229307 3 1 iter: 5 09:47:38 -3.25 -2.65 -542.178233 3 1 iter: 6 09:48:33 -3.87 -2.93 -542.159267 3 1 iter: 7 09:49:29 -4.28 -3.14 -542.157583 3 1 iter: 8 09:50:25 -4.35 -3.15 -542.148613 3 1 iter: 9 09:51:21 -4.40 -3.05 -542.141225 3 1 iter: 10 09:52:17 -4.19 -3.32 -542.138570 3 1 iter: 11 09:53:13 -4.59 -3.31 -542.139748 3 1 iter: 12 09:54:09 -4.83 -3.24 -542.137656 2 1 iter: 13 09:55:05 -4.90 -3.43 -542.145019 3 1 iter: 14 09:56:01 -5.08 -3.24 -542.137251 3 1 iter: 15 09:56:57 -4.98 -3.50 -542.137924 3 1 iter: 16 09:57:53 -5.03 -3.75 -542.139565 2 1 iter: 17 09:58:48 -5.46 -3.46 -542.138676 2 1 iter: 18 09:59:44 -5.91 -3.61 -542.137834 3 1 iter: 19 10:00:40 -5.73 -3.74 -542.137299 2 1 iter: 20 10:01:35 -5.54 -4.00 -542.136664 2 1 iter: 21 10:02:31 -6.37 -4.22 -542.136993 2 1 iter: 22 10:03:27 -6.67 -4.43 -542.136950 2 1 iter: 23 10:04:23 -6.64 -4.61 -542.136869 2 1 iter: 24 10:05:19 -7.18 -4.28 -542.136972 2 1 iter: 25 10:06:15 -7.28 -4.65 -542.137006 2 1 iter: 26 10:07:11 -7.37 -4.80 -542.136823 2 1 iter: 27 10:08:06 -7.43 -4.50 -542.136909 2 1 Converged after 27 iterations. Dipole moment: (-60.101558, -47.983220, -0.781604) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.467132 Potential: -596.863759 External: +0.000000 XC: -400.396115 Entropy (-ST): -1.601142 Local: +25.456404 -------------------------- Free energy: -542.937479 Extrapolated: -542.136909 Dipole-layer corrected work functions: 5.686240, 8.057560 eV Fermi level: -6.87190 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96710 0.48101 0 338 -6.91070 0.39721 0 339 -6.82630 0.25863 0 340 -6.82286 0.25321 1 337 -6.98015 0.49798 1 338 -6.93003 0.42757 1 339 -6.87997 0.34678 1 340 -6.84013 0.28083 No gap Forces in eV/Ang: 0 O 0.00000 -0.00561 -0.30041 1 O -0.00004 0.00267 0.44506 2 O -0.45791 -0.00518 -0.66232 3 O 0.45792 -0.00517 -0.66232 4 O 0.00031 -0.00078 0.10485 5 O -0.00111 -0.02643 -0.01283 6 O 0.00584 0.03338 -0.08198 7 O -0.00585 0.03330 -0.08216 8 O 0.00043 0.00243 0.02150 9 O -0.00168 -0.02325 0.00317 10 O -0.01807 0.00245 0.11250 11 O 0.01782 0.00302 0.11131 12 O -0.00085 0.02428 -0.03755 13 O 0.02682 0.01797 0.02374 14 O -0.00002 -0.00599 -0.35651 15 O 0.00002 -0.00088 0.51580 16 O -0.44869 -0.00027 -0.64859 17 O 0.44872 -0.00027 -0.64859 18 O 0.00028 -0.02112 0.05294 19 O -0.00105 -0.03661 0.40009 20 O -0.03227 -0.00542 -0.05271 21 O 0.03228 -0.00537 -0.05289 22 O -0.00134 -0.02637 -0.02663 23 O 0.00011 0.05568 -0.03198 24 O -0.02008 -0.00932 0.07540 25 O 0.02136 -0.00922 0.07503 26 O 0.00102 0.07542 0.01258 27 O 0.12582 -0.00531 0.11816 28 O -0.12005 -0.00539 0.12009 29 O -0.00004 0.00056 -0.35712 30 O -0.00002 0.00401 0.51741 31 O -0.45823 0.00516 -0.66250 32 O 0.45823 0.00516 -0.66250 33 O -0.00026 0.02473 0.04045 34 O -0.00103 -0.01006 0.41130 35 O 0.00355 -0.04237 -0.07844 36 O -0.00353 -0.04233 -0.07856 37 O -0.00116 -0.00362 -0.03093 38 O 0.00010 -0.04512 -0.03796 39 O -0.02451 -0.00141 0.09893 40 O 0.02507 0.00081 0.09659 41 O -0.00198 -0.05696 -0.00195 42 O 0.02910 0.00451 -0.00014 43 O -0.02867 0.00669 0.00123 44 O -0.00003 0.00070 1.48623 45 O -0.00001 -0.01142 1.41495 46 O -0.00001 0.01420 1.41529 47 Ru -0.00002 -0.00030 1.63143 48 Ru 0.00002 0.07717 -2.42108 49 Ru 0.00005 -0.00754 -0.11591 50 Ru 0.00023 0.10010 -0.37090 51 Ru 0.00023 0.01486 0.05502 52 Ru -0.00003 -0.03165 -0.05050 53 Ru 0.00008 0.00758 0.06240 54 Ru -0.00081 0.06935 0.14508 55 Ru -0.00001 -0.01071 1.64144 56 Ru -0.00003 -0.00102 -2.38134 57 Ru -0.00012 -0.08688 0.26643 58 Ru 0.00023 0.00579 -0.28645 59 Ru 0.00045 -0.00963 0.01376 60 Ru 0.00095 0.00956 -0.00018 61 Ru -0.00002 0.01064 1.64246 62 Ru 0.00004 -0.07785 -2.42241 63 Ru 0.00005 0.06342 0.27455 64 Ru 0.00023 -0.08811 -0.36924 65 Ru 0.00019 0.00058 0.00573 66 Ru 0.00058 0.04028 -0.06042 67 Ru 0.00204 -0.07495 0.14531 68 O -0.00444 -0.03295 0.00331 69 O -0.02770 0.01791 0.02340 70 Ti -0.00288 -0.14418 -0.07522 71 Ti -0.00454 0.13044 -0.03713 72 Ti -0.00047 -0.00438 -0.03815 73 O -0.00632 -0.08909 0.07404 74 O 0.00276 0.05367 0.23707 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197734 -0.004397 20.119458 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000424 -0.008730 23.358423 ( 0.0000, 0.0000, 0.0000) 9 O 3.197638 -0.007652 22.768445 ( 0.0000, 0.0000, 0.0000) 10 O 1.243071 1.529080 21.382944 ( 0.0000, 0.0000, 0.0000) 11 O 5.152072 1.529216 21.383644 ( 0.0000, 0.0000, 0.0000) 12 O 0.000387 -0.003438 25.703551 ( 0.0000, 0.0000, 0.0000) 13 O 4.432602 1.520582 24.702330 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197628 3.110441 20.161185 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000925 2.982850 23.353092 ( 0.0000, 0.0000, 0.0000) 23 O 3.197527 3.077016 22.543293 ( 0.0000, 0.0000, 0.0000) 24 O 1.224743 4.655300 21.431257 ( 0.0000, 0.0000, 0.0000) 25 O 5.170363 4.655351 21.431803 ( 0.0000, 0.0000, 0.0000) 26 O 0.000121 2.991130 25.947543 ( 0.0000, 0.0000, 0.0000) 27 O 4.497618 4.662940 24.759520 ( 0.0000, 0.0000, 0.0000) 28 O 1.897668 4.662773 24.760817 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197700 6.201415 20.162637 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000758 6.339756 23.357020 ( 0.0000, 0.0000, 0.0000) 38 O 3.197455 6.237130 22.542757 ( 0.0000, 0.0000, 0.0000) 39 O 1.246477 7.781240 21.382442 ( 0.0000, 0.0000, 0.0000) 40 O 5.148707 7.781132 21.383224 ( 0.0000, 0.0000, 0.0000) 41 O 0.000615 6.320836 25.958476 ( 0.0000, 0.0000, 0.0000) 42 O 4.434573 7.792636 24.723363 ( 0.0000, 0.0000, 0.0000) 43 O 1.962053 7.792620 24.724588 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000123 -0.008403 21.390594 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197605 1.496119 21.458951 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198412 -0.004461 24.981499 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000613 1.564607 24.674659 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000076 3.090570 21.444960 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197520 4.655891 21.447804 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000066 6.223292 21.445592 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197594 7.812963 21.458979 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000523 7.754553 24.678370 ( 0.0000, 0.0000, 0.0000) 68 O 3.201746 0.025656 26.654667 ( 0.0000, 0.0000, 0.0000) 69 O 1.963801 1.520067 24.703843 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198457 6.170227 25.176729 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198737 3.149523 25.151409 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000324 4.666285 25.090642 ( 0.0000, 0.0000, 0.0000) 73 O 3.199975 3.019403 26.788871 ( 0.0000, 0.0000, 0.0000) 74 O 3.198519 6.291102 26.808743 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:10:13 -1.68 +inf -543.581509 3 1 iter: 2 10:11:10 -1.28 -2.02 -651.741937 36 1 iter: 3 10:12:06 -1.82 -1.11 -557.421918 35 1 iter: 4 10:13:01 -1.81 -1.55 -542.277397 36 1 iter: 5 10:13:57 -2.57 -2.58 -542.190271 3 1 iter: 6 10:14:53 -3.05 -2.95 -542.204551 3 1 iter: 7 10:15:49 -3.47 -2.91 -542.210136 3 1 iter: 8 10:16:45 -3.90 -2.83 -542.173200 3 1 iter: 9 10:17:41 -3.54 -2.94 -542.155933 3 1 iter: 10 10:18:37 -3.64 -3.04 -542.150940 3 1 iter: 11 10:19:33 -3.90 -3.02 -542.154272 3 1 iter: 12 10:20:29 -3.98 -3.20 -542.146832 3 1 iter: 13 10:21:25 -4.36 -3.12 -542.143662 2 1 iter: 14 10:22:20 -4.64 -3.36 -542.145107 3 1 iter: 15 10:23:16 -4.46 -3.23 -542.143183 2 1 iter: 16 10:24:12 -4.12 -3.41 -542.144115 3 1 iter: 17 10:25:08 -4.84 -3.71 -542.143638 3 1 iter: 18 10:26:04 -5.18 -3.75 -542.142291 3 1 iter: 19 10:27:00 -5.41 -3.81 -542.143834 3 1 iter: 20 10:27:56 -5.27 -3.78 -542.142927 3 1 iter: 21 10:28:52 -5.89 -3.90 -542.142709 3 1 iter: 22 10:29:47 -6.09 -4.22 -542.143481 2 1 iter: 23 10:30:43 -6.40 -3.90 -542.143130 2 1 iter: 24 10:31:39 -6.39 -4.09 -542.142881 2 1 iter: 25 10:32:35 -6.20 -4.34 -542.142969 2 1 iter: 26 10:33:31 -6.07 -4.28 -542.142689 2 1 iter: 27 10:34:27 -6.62 -4.60 -542.142851 2 1 iter: 28 10:35:23 -6.89 -4.59 -542.142790 2 1 iter: 29 10:36:18 -6.91 -4.64 -542.142735 2 1 iter: 30 10:37:14 -7.07 -4.53 -542.142849 2 1 iter: 31 10:38:10 -7.63 -4.93 -542.142852 2 1 Converged after 31 iterations. Dipole moment: (-60.175182, -47.959350, -0.785710) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.795141 Potential: -595.505882 External: +0.000000 XC: -400.082902 Entropy (-ST): -1.600273 Local: +25.450926 -------------------------- Free energy: -542.942989 Extrapolated: -542.142852 Dipole-layer corrected work functions: 5.686663, 8.070438 eV Fermi level: -6.87855 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97254 0.47938 0 338 -6.92023 0.40181 0 339 -6.83127 0.25597 0 340 -6.83013 0.25417 1 337 -6.98678 0.49795 1 338 -6.93781 0.42930 1 339 -6.88635 0.34632 1 340 -6.84539 0.27856 No gap Forces in eV/Ang: 0 O 0.00001 -0.00583 -0.30248 1 O -0.00005 0.00269 0.44632 2 O -0.45841 -0.00529 -0.66275 3 O 0.45841 -0.00529 -0.66274 4 O 0.00034 0.00712 0.15621 5 O -0.00140 -0.02908 -0.02363 6 O 0.00675 0.03251 -0.08567 7 O -0.00674 0.03240 -0.08584 8 O 0.00085 0.01002 -0.01233 9 O -0.00205 -0.03041 0.02800 10 O 0.00034 -0.00690 0.11190 11 O -0.00027 -0.00639 0.10937 12 O -0.00077 0.02299 -0.04668 13 O 0.05929 0.01259 0.05450 14 O -0.00002 -0.00604 -0.35525 15 O 0.00003 -0.00227 0.51817 16 O -0.44924 -0.00029 -0.64892 17 O 0.44927 -0.00029 -0.64893 18 O 0.00048 0.00960 0.10324 19 O -0.00131 -0.03765 0.41588 20 O -0.03216 -0.00565 -0.05510 21 O 0.03218 -0.00558 -0.05531 22 O -0.00180 -0.04948 -0.04267 23 O -0.00046 0.06642 -0.03134 24 O -0.02449 -0.00807 0.10305 25 O 0.02616 -0.00840 0.10212 26 O -0.00014 0.06008 0.01907 27 O 0.11856 -0.03445 0.09314 28 O -0.10736 -0.03427 0.09106 29 O -0.00004 0.00022 -0.35634 30 O -0.00003 0.00541 0.52047 31 O -0.45869 0.00526 -0.66295 32 O 0.45869 0.00526 -0.66295 33 O -0.00029 0.00602 0.07716 34 O -0.00118 -0.00954 0.42707 35 O 0.00436 -0.04266 -0.08164 36 O -0.00432 -0.04260 -0.08174 37 O -0.00111 -0.02080 -0.03888 38 O -0.00034 -0.07189 -0.03680 39 O -0.02228 0.01741 0.09037 40 O 0.02319 0.02098 0.08566 41 O -0.00313 -0.07509 -0.02031 42 O 0.00571 0.02204 0.04711 43 O -0.00337 0.02553 0.04936 44 O -0.00004 0.00071 1.48409 45 O -0.00000 -0.01188 1.41318 46 O -0.00001 0.01483 1.41332 47 Ru -0.00003 -0.00032 1.63307 48 Ru 0.00002 0.07750 -2.42580 49 Ru 0.00010 -0.00785 -0.10880 50 Ru 0.00028 0.11527 -0.36555 51 Ru 0.00048 0.02733 0.11587 52 Ru -0.00010 -0.03478 -0.08728 53 Ru 0.00161 0.02349 0.03058 54 Ru -0.00210 0.08131 0.17497 55 Ru -0.00002 -0.01063 1.64235 56 Ru -0.00004 -0.00084 -2.38796 57 Ru -0.00017 -0.08820 0.27259 58 Ru 0.00027 0.00319 -0.27674 59 Ru 0.00056 -0.02723 -0.04741 60 Ru 0.00093 0.01035 -0.05961 61 Ru -0.00002 0.01047 1.64373 62 Ru 0.00005 -0.07832 -2.42695 63 Ru 0.00005 0.06395 0.28017 64 Ru 0.00026 -0.10018 -0.36701 65 Ru 0.00022 0.02591 -0.04357 66 Ru 0.00047 0.06229 -0.09551 67 Ru 0.00135 -0.05847 0.18328 68 O -0.00964 -0.05078 -0.04512 69 O -0.05456 0.01624 0.05807 70 Ti -0.00653 -0.26319 -0.32184 71 Ti -0.00828 0.26807 -0.08274 72 Ti -0.00067 -0.02223 -0.05068 73 O -0.01253 -0.08340 0.01217 74 O 0.00500 0.02574 0.20965 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197738 -0.004332 20.121171 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000375 -0.008992 23.360506 ( 0.0000, 0.0000, 0.0000) 9 O 3.197602 -0.008099 22.768701 ( 0.0000, 0.0000, 0.0000) 10 O 1.242985 1.529203 21.385847 ( 0.0000, 0.0000, 0.0000) 11 O 5.152172 1.529338 21.386489 ( 0.0000, 0.0000, 0.0000) 12 O 0.000326 -0.003096 25.704805 ( 0.0000, 0.0000, 0.0000) 13 O 4.433779 1.521167 24.702112 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197636 3.109500 20.162246 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000829 2.982426 23.353691 ( 0.0000, 0.0000, 0.0000) 23 O 3.197537 3.078343 22.543352 ( 0.0000, 0.0000, 0.0000) 24 O 1.224495 4.655176 21.432638 ( 0.0000, 0.0000, 0.0000) 25 O 5.170652 4.655220 21.433151 ( 0.0000, 0.0000, 0.0000) 26 O 0.000054 2.994168 25.949688 ( 0.0000, 0.0000, 0.0000) 27 O 4.501497 4.661325 24.755354 ( 0.0000, 0.0000, 0.0000) 28 O 1.893880 4.661230 24.756476 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197698 6.202794 20.163369 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000679 6.338499 23.358055 ( 0.0000, 0.0000, 0.0000) 38 O 3.197483 6.235684 22.542848 ( 0.0000, 0.0000, 0.0000) 39 O 1.245907 7.781583 21.385210 ( 0.0000, 0.0000, 0.0000) 40 O 5.149301 7.781521 21.385892 ( 0.0000, 0.0000, 0.0000) 41 O 0.000508 6.317624 25.959827 ( 0.0000, 0.0000, 0.0000) 42 O 4.435293 7.791795 24.723293 ( 0.0000, 0.0000, 0.0000) 43 O 1.961218 7.791815 24.724533 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000113 -0.007983 21.393936 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197610 1.495852 21.457665 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198368 -0.004820 24.979398 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000519 1.565804 24.679050 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000065 3.090269 21.445711 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197551 4.656166 21.446407 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000060 6.223454 21.446200 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197614 7.813608 21.457563 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000494 7.753040 24.682629 ( 0.0000, 0.0000, 0.0000) 68 O 3.201530 0.024938 26.652786 ( 0.0000, 0.0000, 0.0000) 69 O 1.962486 1.520634 24.703584 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198335 6.165346 25.161035 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198566 3.152575 25.137183 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000239 4.665762 25.088667 ( 0.0000, 0.0000, 0.0000) 73 O 3.199766 3.017333 26.774793 ( 0.0000, 0.0000, 0.0000) 74 O 3.198548 6.284242 26.796189 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:40:16 -2.42 +inf -542.494521 4 1 iter: 2 10:41:12 -1.88 -2.32 -573.853909 34 1 iter: 3 10:42:08 -2.22 -1.43 -542.688065 4 1 iter: 4 10:43:04 -2.66 -2.34 -542.227175 4 1 iter: 5 10:44:00 -3.41 -2.67 -542.175128 3 1 iter: 6 10:44:56 -3.68 -2.99 -542.155827 3 1 iter: 7 10:45:52 -4.08 -3.34 -542.152294 3 1 iter: 8 10:46:48 -4.42 -3.46 -542.149848 2 1 iter: 9 10:47:43 -4.87 -3.76 -542.150522 3 1 iter: 10 10:48:39 -5.05 -3.79 -542.149505 2 1 iter: 11 10:49:35 -5.27 -3.85 -542.150082 3 1 iter: 12 10:50:31 -5.48 -3.91 -542.149868 2 1 iter: 13 10:51:26 -5.80 -3.98 -542.151399 2 1 iter: 14 10:52:22 -5.77 -3.68 -542.149669 2 1 iter: 15 10:53:18 -6.13 -3.85 -542.149716 2 1 iter: 16 10:54:14 -6.32 -4.07 -542.149627 2 1 iter: 17 10:55:10 -6.60 -4.20 -542.149996 2 1 iter: 18 10:56:05 -6.80 -4.42 -542.149786 2 1 iter: 19 10:57:01 -6.94 -4.61 -542.149782 2 1 iter: 20 10:57:57 -6.63 -4.43 -542.149999 2 1 iter: 21 10:58:53 -7.04 -4.47 -542.149934 2 1 iter: 22 10:59:48 -7.39 -4.68 -542.149879 2 1 iter: 23 11:00:44 -7.69 -4.88 -542.149909 2 1 Converged after 23 iterations. Dipole moment: (-60.143682, -47.883422, -0.784323) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.034031 Potential: -595.701466 External: +0.000000 XC: -400.124892 Entropy (-ST): -1.600832 Local: +25.442834 -------------------------- Free energy: -542.950325 Extrapolated: -542.149909 Dipole-layer corrected work functions: 5.686469, 8.066037 eV Fermi level: -6.87625 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97052 0.47976 0 338 -6.91625 0.39913 0 339 -6.82890 0.25585 0 340 -6.82750 0.25365 1 337 -6.98436 0.49780 1 338 -6.93474 0.42813 1 339 -6.88418 0.34654 1 340 -6.84387 0.27984 No gap Forces in eV/Ang: 0 O 0.00000 -0.00570 -0.30189 1 O -0.00005 0.00257 0.44878 2 O -0.45848 -0.00516 -0.66221 3 O 0.45849 -0.00516 -0.66221 4 O 0.00025 0.00825 0.10788 5 O -0.00125 -0.02723 0.00985 6 O 0.00583 0.03157 -0.08463 7 O -0.00582 0.03148 -0.08478 8 O 0.00127 0.00596 -0.01191 9 O -0.00175 -0.02476 0.02247 10 O 0.01038 -0.00351 0.08985 11 O -0.00986 -0.00307 0.08625 12 O -0.00096 0.01420 -0.01050 13 O 0.04297 0.00223 0.04567 14 O -0.00002 -0.00555 -0.35587 15 O 0.00003 -0.00093 0.51752 16 O -0.44933 -0.00024 -0.64846 17 O 0.44936 -0.00025 -0.64847 18 O 0.00042 0.01485 0.07348 19 O -0.00119 -0.03768 0.42529 20 O -0.03433 -0.00560 -0.05197 21 O 0.03436 -0.00553 -0.05217 22 O -0.00154 -0.04562 -0.01747 23 O -0.00040 0.04399 -0.03260 24 O -0.01716 -0.00487 0.08814 25 O 0.01845 -0.00503 0.08658 26 O 0.00008 0.04970 0.03357 27 O 0.03512 -0.01744 0.07560 28 O -0.02869 -0.01776 0.06898 29 O -0.00004 -0.00014 -0.35678 30 O -0.00002 0.00409 0.51929 31 O -0.45876 0.00510 -0.66242 32 O 0.45876 0.00511 -0.66242 33 O -0.00016 0.00525 0.05624 34 O -0.00108 -0.00968 0.43635 35 O 0.00361 -0.04127 -0.08095 36 O -0.00357 -0.04122 -0.08103 37 O -0.00119 -0.02442 -0.01557 38 O -0.00024 -0.05385 -0.03328 39 O -0.01648 0.02620 0.07173 40 O 0.01745 0.02884 0.06709 41 O -0.00252 -0.03706 -0.01703 42 O -0.00385 0.02194 0.04120 43 O 0.00632 0.02462 0.04333 44 O -0.00003 0.00068 1.48489 45 O -0.00000 -0.01179 1.41360 46 O -0.00001 0.01470 1.41389 47 Ru -0.00003 -0.00032 1.63369 48 Ru 0.00002 0.07804 -2.42289 49 Ru 0.00012 -0.00800 -0.10482 50 Ru 0.00025 0.11015 -0.36078 51 Ru 0.00049 0.02020 0.09727 52 Ru -0.00008 -0.01489 -0.04308 53 Ru 0.00126 0.03115 0.03630 54 Ru -0.00172 0.06016 0.11542 55 Ru -0.00002 -0.01029 1.64335 56 Ru -0.00004 -0.00084 -2.38498 57 Ru -0.00016 -0.09214 0.27358 58 Ru 0.00025 0.00310 -0.27533 59 Ru 0.00051 -0.02701 -0.03298 60 Ru 0.00063 0.00245 -0.05028 61 Ru -0.00002 0.01018 1.64458 62 Ru 0.00005 -0.07881 -2.42417 63 Ru 0.00002 0.06825 0.27868 64 Ru 0.00022 -0.09518 -0.36145 65 Ru 0.00030 0.02860 -0.02491 66 Ru 0.00021 0.03883 -0.04985 67 Ru 0.00043 -0.03114 0.12110 68 O -0.00858 -0.04920 -0.04870 69 O -0.03951 0.00564 0.04870 70 Ti -0.00530 -0.17886 -0.12290 71 Ti -0.00768 0.16240 0.00118 72 Ti 0.00011 -0.01956 -0.03541 73 O -0.00152 -0.09038 0.06969 74 O 0.00112 0.04856 0.15746 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197761 -0.004447 20.125063 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000348 -0.008878 23.364536 ( 0.0000, 0.0000, 0.0000) 9 O 3.197522 -0.008234 22.771977 ( 0.0000, 0.0000, 0.0000) 10 O 1.241854 1.530623 21.393162 ( 0.0000, 0.0000, 0.0000) 11 O 5.153311 1.530806 21.393782 ( 0.0000, 0.0000, 0.0000) 12 O 0.000301 -0.002396 25.706657 ( 0.0000, 0.0000, 0.0000) 13 O 4.434575 1.524207 24.708969 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197651 3.107178 20.164210 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000802 2.988578 23.358900 ( 0.0000, 0.0000, 0.0000) 23 O 3.197586 3.080764 22.544382 ( 0.0000, 0.0000, 0.0000) 24 O 1.224534 4.654702 21.434346 ( 0.0000, 0.0000, 0.0000) 25 O 5.170696 4.654752 21.434930 ( 0.0000, 0.0000, 0.0000) 26 O 0.000032 3.000099 25.954688 ( 0.0000, 0.0000, 0.0000) 27 O 4.504174 4.662320 24.771169 ( 0.0000, 0.0000, 0.0000) 28 O 1.891350 4.662364 24.771975 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197706 6.205333 20.164900 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000610 6.330354 23.363601 ( 0.0000, 0.0000, 0.0000) 38 O 3.197569 6.232970 22.543650 ( 0.0000, 0.0000, 0.0000) 39 O 1.244460 7.781378 21.392240 ( 0.0000, 0.0000, 0.0000) 40 O 5.150791 7.781403 21.392782 ( 0.0000, 0.0000, 0.0000) 41 O 0.000524 6.316524 25.965073 ( 0.0000, 0.0000, 0.0000) 42 O 4.436302 7.790519 24.725451 ( 0.0000, 0.0000, 0.0000) 43 O 1.960166 7.790554 24.726899 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000111 -0.007552 21.399149 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197609 1.495048 21.458364 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198352 -0.004195 24.981938 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000452 1.568352 24.687041 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000039 3.090539 21.448916 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197614 4.656279 21.446010 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000045 6.223060 21.448789 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197646 7.814579 21.457837 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000533 7.750119 24.690587 ( 0.0000, 0.0000, 0.0000) 68 O 3.201428 0.022121 26.655763 ( 0.0000, 0.0000, 0.0000) 69 O 1.961575 1.523624 24.710523 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198289 6.162711 25.160752 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198462 3.158152 25.140956 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000215 4.665898 25.087866 ( 0.0000, 0.0000, 0.0000) 73 O 3.199740 3.013949 26.777722 ( 0.0000, 0.0000, 0.0000) 74 O 3.198727 6.286690 26.799993 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:02:50 -2.45 +inf -542.166489 3 1 iter: 2 11:03:46 -3.24 -3.00 -542.348234 4 1 iter: 3 11:04:42 -3.55 -2.46 -542.230136 3 1 iter: 4 11:05:38 -4.09 -2.70 -542.160316 3 1 iter: 5 11:06:34 -4.48 -3.38 -542.162227 3 1 iter: 6 11:07:30 -4.38 -3.24 -542.159787 2 1 iter: 7 11:08:26 -4.45 -3.48 -542.158107 3 1 iter: 8 11:09:22 -4.92 -3.67 -542.157862 2 1 iter: 9 11:10:18 -5.13 -3.79 -542.158085 2 1 iter: 10 11:11:13 -5.42 -3.49 -542.159956 2 1 iter: 11 11:12:10 -5.33 -3.49 -542.157265 3 1 iter: 12 11:13:05 -5.49 -3.75 -542.157977 3 1 iter: 13 11:14:01 -5.81 -4.08 -542.157636 2 1 iter: 14 11:14:57 -6.15 -4.19 -542.158058 2 1 iter: 15 11:15:53 -6.42 -4.08 -542.157796 2 1 iter: 16 11:16:48 -6.47 -4.15 -542.157991 2 1 iter: 17 11:17:44 -6.42 -4.25 -542.157594 2 1 iter: 18 11:18:40 -6.71 -4.28 -542.157884 2 1 iter: 19 11:19:36 -6.87 -4.48 -542.157714 2 1 iter: 20 11:20:32 -7.07 -4.52 -542.157896 2 1 iter: 21 11:21:27 -6.86 -4.51 -542.157802 2 1 iter: 22 11:22:23 -7.13 -4.55 -542.157789 2 1 iter: 23 11:23:19 -7.45 -4.96 -542.157777 2 1 Converged after 23 iterations. Dipole moment: (-60.135570, -47.787046, -0.784961) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +428.046408 Potential: -594.924327 External: +0.000000 XC: -399.929712 Entropy (-ST): -1.601497 Local: +25.450602 -------------------------- Free energy: -542.958526 Extrapolated: -542.157777 Dipole-layer corrected work functions: 5.686382, 8.067886 eV Fermi level: -6.87713 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97156 0.47998 0 338 -6.91579 0.39698 0 339 -6.83006 0.25629 0 340 -6.82696 0.25142 1 337 -6.98473 0.49716 1 338 -6.93473 0.42676 1 339 -6.88523 0.34681 1 340 -6.84562 0.28124 No gap Forces in eV/Ang: 0 O 0.00000 -0.00539 -0.30291 1 O -0.00007 0.00230 0.45445 2 O -0.45836 -0.00528 -0.66208 3 O 0.45836 -0.00528 -0.66208 4 O 0.00001 0.01155 0.02719 5 O -0.00112 -0.02500 0.07031 6 O 0.00468 0.02956 -0.08382 7 O -0.00466 0.02948 -0.08391 8 O 0.00195 0.00260 -0.00771 9 O -0.00136 -0.01689 0.02568 10 O 0.03521 -0.00054 0.02820 11 O -0.03355 -0.00155 0.02441 12 O -0.00130 0.00094 0.03421 13 O 0.02513 0.00542 0.04980 14 O -0.00002 -0.00473 -0.35598 15 O 0.00003 0.00032 0.51809 16 O -0.44931 -0.00012 -0.64860 17 O 0.44933 -0.00013 -0.64861 18 O 0.00035 0.03682 0.03199 19 O -0.00112 -0.03972 0.45337 20 O -0.03793 -0.00565 -0.04699 21 O 0.03797 -0.00559 -0.04719 22 O -0.00190 -0.03871 0.02368 23 O -0.00069 0.00622 -0.03458 24 O -0.00650 0.00344 0.06886 25 O 0.00717 0.00329 0.06577 26 O 0.00048 0.00677 0.02219 27 O -0.05198 -0.01229 -0.00621 28 O 0.06064 -0.01455 -0.00339 29 O -0.00003 -0.00106 -0.35689 30 O -0.00001 0.00300 0.51943 31 O -0.45858 0.00513 -0.66229 32 O 0.45857 0.00513 -0.66229 33 O 0.00004 -0.00910 0.02452 34 O -0.00098 -0.00772 0.46480 35 O 0.00261 -0.03889 -0.08036 36 O -0.00256 -0.03884 -0.08040 37 O -0.00054 -0.02711 0.00503 38 O -0.00036 -0.02764 -0.02677 39 O -0.00681 0.04625 0.02755 40 O 0.00800 0.04655 0.02603 41 O -0.00030 0.01234 -0.01352 42 O -0.02895 0.02668 0.04895 43 O 0.03232 0.02757 0.05040 44 O -0.00003 0.00061 1.48478 45 O -0.00000 -0.01232 1.41353 46 O -0.00000 0.01527 1.41390 47 Ru -0.00002 -0.00043 1.63290 48 Ru 0.00002 0.07865 -2.41990 49 Ru 0.00020 -0.00854 -0.08627 50 Ru 0.00024 0.10702 -0.34952 51 Ru 0.00074 0.01787 0.09178 52 Ru -0.00002 0.01923 0.01601 53 Ru 0.00095 0.03751 0.02084 54 Ru -0.00155 0.03534 0.03838 55 Ru -0.00002 -0.01004 1.64283 56 Ru -0.00003 -0.00073 -2.38229 57 Ru -0.00016 -0.09938 0.28137 58 Ru 0.00024 0.00216 -0.26822 59 Ru 0.00046 -0.02895 -0.02645 60 Ru 0.00018 -0.00554 -0.04615 61 Ru -0.00002 0.01007 1.64394 62 Ru 0.00005 -0.07944 -2.42140 63 Ru -0.00003 0.07583 0.28285 64 Ru 0.00018 -0.09140 -0.35068 65 Ru 0.00047 0.03700 -0.00511 66 Ru -0.00021 0.00611 0.01336 67 Ru -0.00128 0.00857 0.03912 68 O -0.00864 -0.05976 -0.06121 69 O -0.02426 0.00872 0.04860 70 Ti -0.00406 -0.07785 0.06509 71 Ti -0.00665 0.05069 0.04303 72 Ti 0.00068 -0.02086 -0.01351 73 O -0.00616 -0.06077 0.07310 74 O 0.00144 0.02341 -0.01497 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197777 -0.004333 20.127739 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000364 -0.008541 23.366669 ( 0.0000, 0.0000, 0.0000) 9 O 3.197464 -0.008122 22.775632 ( 0.0000, 0.0000, 0.0000) 10 O 1.241556 1.531711 21.397740 ( 0.0000, 0.0000, 0.0000) 11 O 5.153635 1.531907 21.398323 ( 0.0000, 0.0000, 0.0000) 12 O 0.000292 -0.002151 25.708925 ( 0.0000, 0.0000, 0.0000) 13 O 4.435499 1.525826 24.715698 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197664 3.106459 20.165879 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000787 2.994324 23.363794 ( 0.0000, 0.0000, 0.0000) 23 O 3.197612 3.081885 22.545139 ( 0.0000, 0.0000, 0.0000) 24 O 1.224592 4.654488 21.435554 ( 0.0000, 0.0000, 0.0000) 25 O 5.170694 4.654536 21.436168 ( 0.0000, 0.0000, 0.0000) 26 O 0.000023 3.002636 25.958244 ( 0.0000, 0.0000, 0.0000) 27 O 4.503656 4.663555 24.784758 ( 0.0000, 0.0000, 0.0000) 28 O 1.892184 4.663647 24.785489 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197718 6.206343 20.166291 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000574 6.323082 23.368150 ( 0.0000, 0.0000, 0.0000) 38 O 3.197624 6.231063 22.544263 ( 0.0000, 0.0000, 0.0000) 39 O 1.243497 7.781788 21.396859 ( 0.0000, 0.0000, 0.0000) 40 O 5.151796 7.781851 21.397335 ( 0.0000, 0.0000, 0.0000) 41 O 0.000579 6.317966 25.968965 ( 0.0000, 0.0000, 0.0000) 42 O 4.436328 7.790887 24.728248 ( 0.0000, 0.0000, 0.0000) 43 O 1.960199 7.790933 24.729871 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000103 -0.007072 21.403458 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197607 1.494737 21.459978 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198372 -0.002965 24.984362 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000406 1.570178 24.692274 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000016 3.090517 21.450563 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197651 4.656105 21.445341 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000030 6.223303 21.450471 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197660 7.815294 21.459275 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000532 7.748841 24.695957 ( 0.0000, 0.0000, 0.0000) 68 O 3.201301 0.019208 26.657617 ( 0.0000, 0.0000, 0.0000) 69 O 1.960617 1.525253 24.717299 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198210 6.162327 25.166964 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198342 3.161598 25.149258 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000240 4.665866 25.088252 ( 0.0000, 0.0000, 0.0000) 73 O 3.199637 3.011694 26.786171 ( 0.0000, 0.0000, 0.0000) 74 O 3.198911 6.290974 26.806618 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:25:25 -2.57 +inf -542.277123 3 1 iter: 2 11:26:22 -2.43 -2.57 -551.304452 3 1 iter: 3 11:27:18 -2.66 -1.61 -542.261623 4 1 iter: 4 11:28:14 -3.29 -2.60 -542.166322 4 1 iter: 5 11:29:10 -3.79 -3.32 -542.172155 3 1 iter: 6 11:30:05 -4.29 -3.17 -542.172242 3 1 iter: 7 11:31:01 -4.66 -3.14 -542.165094 3 1 iter: 8 11:31:57 -4.44 -3.47 -542.164307 3 1 iter: 9 11:32:53 -4.87 -3.29 -542.161951 3 1 iter: 10 11:33:49 -5.07 -3.54 -542.161869 3 1 iter: 11 11:34:45 -5.41 -3.62 -542.161509 2 1 iter: 12 11:35:41 -5.39 -3.81 -542.162036 3 1 iter: 13 11:36:36 -5.62 -4.01 -542.161673 2 1 iter: 14 11:37:32 -5.83 -4.20 -542.161482 2 1 iter: 15 11:38:28 -5.82 -3.88 -542.162212 2 1 iter: 16 11:39:23 -6.36 -3.86 -542.161504 3 1 iter: 17 11:40:18 -6.68 -4.26 -542.161664 2 1 iter: 18 11:41:13 -6.61 -4.17 -542.161514 2 1 iter: 19 11:42:09 -6.38 -4.42 -542.161470 2 1 iter: 20 11:43:04 -6.40 -4.62 -542.161502 2 1 iter: 21 11:43:59 -6.99 -4.44 -542.161549 2 1 iter: 22 11:44:54 -7.11 -4.58 -542.161445 2 1 iter: 23 11:45:50 -7.64 -4.58 -542.161550 2 1 Converged after 23 iterations. Dipole moment: (-60.136797, -47.736604, -0.784884) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.169286 Potential: -594.229081 External: +0.000000 XC: -399.761792 Entropy (-ST): -1.601371 Local: +25.460722 -------------------------- Free energy: -542.962236 Extrapolated: -542.161550 Dipole-layer corrected work functions: 5.686518, 8.067787 eV Fermi level: -6.87715 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97159 0.47999 0 338 -6.91551 0.39649 0 339 -6.82981 0.25587 0 340 -6.82614 0.25011 1 337 -6.98444 0.49676 1 338 -6.93438 0.42619 1 339 -6.88515 0.34666 1 340 -6.84593 0.28171 No gap Forces in eV/Ang: 0 O 0.00001 -0.00489 -0.30521 1 O -0.00008 0.00182 0.45900 2 O -0.45852 -0.00564 -0.66225 3 O 0.45853 -0.00563 -0.66226 4 O -0.00015 0.00927 -0.01020 5 O -0.00100 -0.02211 0.11055 6 O 0.00395 0.02880 -0.08015 7 O -0.00393 0.02872 -0.08019 8 O 0.00228 0.00544 0.01749 9 O -0.00072 -0.00428 0.03029 10 O 0.03840 0.00117 0.00960 11 O -0.03638 -0.00070 0.00817 12 O -0.00189 0.00205 0.03801 13 O 0.01804 0.02398 0.03777 14 O -0.00002 -0.00401 -0.35638 15 O 0.00003 0.00073 0.51945 16 O -0.44966 0.00009 -0.64892 17 O 0.44969 0.00009 -0.64892 18 O 0.00033 0.03087 0.00005 19 O -0.00103 -0.04295 0.46872 20 O -0.04033 -0.00559 -0.04217 21 O 0.04037 -0.00553 -0.04234 22 O -0.00110 -0.01934 0.03177 23 O -0.00078 -0.00111 -0.02479 24 O -0.00303 0.00813 0.05227 25 O 0.00347 0.00808 0.04793 26 O 0.00087 -0.00076 0.01769 27 O -0.11064 -0.01652 -0.05508 28 O 0.11486 -0.01906 -0.05605 29 O -0.00003 -0.00180 -0.35731 30 O -0.00001 0.00306 0.52055 31 O -0.45869 0.00528 -0.66241 32 O 0.45868 0.00528 -0.66242 33 O 0.00013 -0.00455 0.00012 34 O -0.00090 -0.00329 0.48237 35 O 0.00196 -0.03771 -0.07712 36 O -0.00191 -0.03766 -0.07711 37 O 0.00075 0.00001 0.02891 38 O -0.00041 -0.01988 -0.02201 39 O -0.00402 0.04181 0.02460 40 O 0.00448 0.04076 0.02341 41 O -0.00003 0.00349 0.00024 42 O -0.02899 0.00963 0.04761 43 O 0.03079 0.00943 0.04593 44 O -0.00003 0.00029 1.48326 45 O -0.00000 -0.01286 1.41235 46 O -0.00000 0.01607 1.41268 47 Ru -0.00002 -0.00080 1.63290 48 Ru 0.00002 0.07850 -2.41914 49 Ru 0.00024 -0.00888 -0.06596 50 Ru 0.00023 0.10197 -0.33878 51 Ru 0.00096 0.02090 0.05522 52 Ru 0.00018 0.02819 0.03570 53 Ru 0.00038 0.02203 -0.01847 54 Ru -0.00098 0.00584 -0.01237 55 Ru -0.00002 -0.01008 1.64293 56 Ru -0.00002 -0.00038 -2.38123 57 Ru -0.00015 -0.10267 0.28988 58 Ru 0.00023 0.00293 -0.26193 59 Ru 0.00035 -0.01674 -0.01028 60 Ru -0.00005 0.00023 -0.01921 61 Ru -0.00002 0.01051 1.64385 62 Ru 0.00005 -0.07962 -2.42130 63 Ru -0.00004 0.07953 0.29033 64 Ru 0.00016 -0.08763 -0.33992 65 Ru 0.00048 0.02701 0.01122 66 Ru -0.00025 -0.01254 0.03908 67 Ru -0.00116 0.02454 -0.01691 68 O -0.00620 -0.06660 -0.02745 69 O -0.01629 0.02695 0.03034 70 Ti -0.00186 -0.01639 0.07230 71 Ti -0.00460 -0.01496 0.06373 72 Ti 0.00046 -0.01292 -0.02300 73 O -0.01354 -0.04559 -0.00840 74 O 0.00435 0.01997 -0.07033 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197782 -0.004159 20.128974 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000397 -0.008458 23.368540 ( 0.0000, 0.0000, 0.0000) 9 O 3.197419 -0.008101 22.778271 ( 0.0000, 0.0000, 0.0000) 10 O 1.241955 1.532348 21.401131 ( 0.0000, 0.0000, 0.0000) 11 O 5.153285 1.532524 21.401669 ( 0.0000, 0.0000, 0.0000) 12 O 0.000228 -0.002150 25.711780 ( 0.0000, 0.0000, 0.0000) 13 O 4.436311 1.526324 24.719068 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197677 3.106398 20.166646 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000756 2.997009 23.367614 ( 0.0000, 0.0000, 0.0000) 23 O 3.197620 3.082279 22.545025 ( 0.0000, 0.0000, 0.0000) 24 O 1.224638 4.654481 21.437135 ( 0.0000, 0.0000, 0.0000) 25 O 5.170690 4.654530 21.437685 ( 0.0000, 0.0000, 0.0000) 26 O 0.000046 3.003609 25.960830 ( 0.0000, 0.0000, 0.0000) 27 O 4.501449 4.663834 24.788528 ( 0.0000, 0.0000, 0.0000) 28 O 1.894620 4.663905 24.789226 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197728 6.206916 20.166912 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000559 6.319131 23.371652 ( 0.0000, 0.0000, 0.0000) 38 O 3.197650 6.229846 22.544022 ( 0.0000, 0.0000, 0.0000) 39 O 1.242919 7.782633 21.400479 ( 0.0000, 0.0000, 0.0000) 40 O 5.152405 7.782693 21.400885 ( 0.0000, 0.0000, 0.0000) 41 O 0.000604 6.318974 25.971417 ( 0.0000, 0.0000, 0.0000) 42 O 4.435710 7.791577 24.729710 ( 0.0000, 0.0000, 0.0000) 43 O 1.960833 7.791618 24.731389 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000083 -0.006486 21.407065 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197612 1.494682 21.461401 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198351 -0.002157 24.985522 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000349 1.570964 24.695467 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000004 3.090311 21.452086 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197673 4.655966 21.444051 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000011 6.223798 21.452243 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197664 7.815706 21.460673 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000488 7.748811 24.698884 ( 0.0000, 0.0000, 0.0000) 68 O 3.201122 0.016539 26.658409 ( 0.0000, 0.0000, 0.0000) 69 O 1.959785 1.525827 24.720567 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198158 6.161954 25.169077 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198228 3.162639 25.152754 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000280 4.665806 25.088502 ( 0.0000, 0.0000, 0.0000) 73 O 3.199330 3.009037 26.789276 ( 0.0000, 0.0000, 0.0000) 74 O 3.199071 6.292866 26.808058 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:47:55 -3.11 +inf -542.176554 2 1 iter: 2 11:48:51 -3.37 -3.09 -542.922822 3 1 iter: 3 11:49:46 -3.63 -2.15 -542.170794 3 1 iter: 4 11:50:41 -4.47 -3.32 -542.165728 3 1 iter: 5 11:51:36 -4.99 -3.50 -542.165280 3 1 iter: 6 11:52:31 -5.26 -3.58 -542.164153 3 1 iter: 7 11:53:27 -5.30 -3.75 -542.163589 2 1 iter: 8 11:54:22 -5.81 -4.00 -542.164097 2 1 iter: 9 11:55:17 -5.86 -3.82 -542.163533 2 1 iter: 10 11:56:12 -5.86 -3.93 -542.163250 3 1 iter: 11 11:57:07 -6.12 -3.97 -542.163637 3 1 iter: 12 11:58:03 -6.44 -4.28 -542.163447 2 1 iter: 13 11:58:58 -6.78 -4.41 -542.163460 2 1 iter: 14 11:59:53 -6.76 -4.44 -542.163694 2 1 iter: 15 12:00:48 -7.12 -4.21 -542.163447 2 1 iter: 16 12:01:43 -7.39 -4.50 -542.163434 2 1 iter: 17 12:02:38 -7.37 -4.69 -542.163620 2 1 iter: 18 12:03:33 -7.44 -4.56 -542.163489 2 1 Converged after 18 iterations. Dipole moment: (-60.135104, -47.636224, -0.785075) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.656984 Potential: -593.821024 External: +0.000000 XC: -399.665264 Entropy (-ST): -1.601024 Local: +25.466326 -------------------------- Free energy: -542.964001 Extrapolated: -542.163489 Dipole-layer corrected work functions: 5.686617, 8.068467 eV Fermi level: -6.87754 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97189 0.47986 0 338 -6.91556 0.39594 0 339 -6.82994 0.25547 0 340 -6.82603 0.24933 1 337 -6.98480 0.49672 1 338 -6.93450 0.42578 1 339 -6.88549 0.34657 1 340 -6.84627 0.28164 No gap Forces in eV/Ang: 0 O 0.00001 -0.00423 -0.30685 1 O -0.00008 0.00196 0.46160 2 O -0.45872 -0.00553 -0.66211 3 O 0.45872 -0.00552 -0.66212 4 O -0.00024 0.00635 -0.02284 5 O -0.00089 -0.01896 0.14749 6 O 0.00370 0.02917 -0.07932 7 O -0.00368 0.02909 -0.07932 8 O 0.00221 0.01009 0.04093 9 O 0.00014 0.00787 0.01802 10 O 0.02777 -0.00093 0.00251 11 O -0.02599 -0.00284 0.00275 12 O -0.00155 0.00736 0.01263 13 O 0.00785 0.03021 0.01878 14 O -0.00002 -0.00365 -0.35719 15 O 0.00002 0.00118 0.51976 16 O -0.44998 0.00003 -0.64876 17 O 0.45000 0.00003 -0.64877 18 O 0.00027 0.02092 -0.01912 19 O -0.00089 -0.04577 0.48535 20 O -0.04152 -0.00555 -0.04094 21 O 0.04156 -0.00550 -0.04107 22 O -0.00041 -0.02007 0.02034 23 O -0.00063 -0.00067 -0.01623 24 O -0.00432 0.01139 0.03192 25 O 0.00466 0.01115 0.02781 26 O 0.00081 0.00886 0.00602 27 O -0.05157 -0.01870 -0.06717 28 O 0.04995 -0.02018 -0.06821 29 O -0.00003 -0.00217 -0.35776 30 O -0.00001 0.00251 0.52093 31 O -0.45884 0.00525 -0.66224 32 O 0.45884 0.00526 -0.66224 33 O 0.00006 0.00088 -0.01343 34 O -0.00075 0.00130 0.50088 35 O 0.00182 -0.03746 -0.07656 36 O -0.00178 -0.03741 -0.07651 37 O 0.00186 0.04035 0.03260 38 O -0.00046 -0.00945 -0.01879 39 O -0.00089 0.02555 0.01531 40 O 0.00106 0.02412 0.01482 41 O -0.00070 -0.02513 -0.01151 42 O -0.00783 -0.00437 0.03990 43 O 0.00790 -0.00474 0.03784 44 O -0.00002 0.00050 1.48259 45 O -0.00001 -0.01281 1.41167 46 O -0.00000 0.01574 1.41200 47 Ru -0.00002 -0.00062 1.63284 48 Ru 0.00002 0.07915 -2.41939 49 Ru 0.00026 -0.00891 -0.05513 50 Ru 0.00021 0.09872 -0.32991 51 Ru 0.00096 0.02593 0.01857 52 Ru 0.00048 0.02259 0.03285 53 Ru 0.00011 0.00976 -0.03110 54 Ru -0.00008 -0.00446 -0.01438 55 Ru -0.00002 -0.00981 1.64304 56 Ru -0.00002 -0.00060 -2.38169 57 Ru -0.00014 -0.10497 0.29117 58 Ru 0.00021 0.00342 -0.25585 59 Ru 0.00023 -0.00187 0.00162 60 Ru -0.00003 0.00468 0.01358 61 Ru -0.00001 0.01011 1.64356 62 Ru 0.00004 -0.08007 -2.42146 63 Ru -0.00003 0.08220 0.29167 64 Ru 0.00014 -0.08576 -0.33018 65 Ru 0.00038 0.01333 0.01779 66 Ru -0.00005 -0.01290 0.03998 67 Ru -0.00023 0.01706 -0.01887 68 O -0.00419 -0.05968 -0.00814 69 O -0.00619 0.03192 0.01227 70 Ti -0.00047 0.00907 0.04369 71 Ti -0.00246 -0.04244 0.05456 72 Ti -0.00030 -0.00510 -0.02050 73 O -0.01014 -0.03091 -0.00594 74 O 0.00518 0.02123 -0.04030 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O Ti O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197779 -0.003948 20.129246 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000480 -0.008620 23.370758 ( 0.0000, 0.0000, 0.0000) 9 O 3.197369 -0.008464 22.779325 ( 0.0000, 0.0000, 0.0000) 10 O 1.243024 1.532566 21.404209 ( 0.0000, 0.0000, 0.0000) 11 O 5.152297 1.532690 21.404684 ( 0.0000, 0.0000, 0.0000) 12 O 0.000114 -0.001938 25.714027 ( 0.0000, 0.0000, 0.0000) 13 O 4.436397 1.526712 24.719257 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197695 3.107008 20.166592 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000719 2.995275 23.369944 ( 0.0000, 0.0000, 0.0000) 23 O 3.197604 3.082460 22.543714 ( 0.0000, 0.0000, 0.0000) 24 O 1.224421 4.654673 21.440256 ( 0.0000, 0.0000, 0.0000) 25 O 5.170951 4.654726 21.440631 ( 0.0000, 0.0000, 0.0000) 26 O 0.000163 3.004576 25.962164 ( 0.0000, 0.0000, 0.0000) 27 O 4.499540 4.663227 24.784713 ( 0.0000, 0.0000, 0.0000) 28 O 1.896676 4.663241 24.785570 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197731 6.207327 20.166784 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000596 6.319607 23.373823 ( 0.0000, 0.0000, 0.0000) 38 O 3.197625 6.229112 22.542622 ( 0.0000, 0.0000, 0.0000) 39 O 1.242537 7.784027 21.403721 ( 0.0000, 0.0000, 0.0000) 40 O 5.152816 7.784054 21.404042 ( 0.0000, 0.0000, 0.0000) 41 O 0.000603 6.318473 25.971738 ( 0.0000, 0.0000, 0.0000) 42 O 4.434586 7.792204 24.729886 ( 0.0000, 0.0000, 0.0000) 43 O 1.961949 7.792225 24.731552 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000043 -0.005510 21.410067 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197629 1.494920 21.462680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198306 -0.001520 24.986655 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000306 1.571083 24.696992 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000026 3.089859 21.453753 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197689 4.655984 21.443268 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000016 6.224523 21.454267 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197665 7.815864 21.461920 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000447 7.749661 24.699698 ( 0.0000, 0.0000, 0.0000) 68 O 3.200858 0.013520 26.659324 ( 0.0000, 0.0000, 0.0000) 69 O 1.959699 1.526365 24.720561 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198165 6.160696 25.170772 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198131 3.162191 25.155387 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000331 4.665781 25.088112 ( 0.0000, 0.0000, 0.0000) 73 O 3.198822 3.005188 26.791256 ( 0.0000, 0.0000, 0.0000) 74 O 3.199251 6.295284 26.808446 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:05:38 -3.27 +inf -542.177525 3 1 iter: 2 12:06:34 -3.76 -3.25 -542.201831 4 1 iter: 3 12:07:29 -4.03 -2.80 -542.251112 3 1 iter: 4 12:08:24 -4.47 -2.65 -542.168482 2 1 iter: 5 12:09:20 -4.95 -3.58 -542.165921 3 1 iter: 6 12:10:15 -5.24 -3.74 -542.165537 3 1 iter: 7 12:11:10 -5.54 -3.84 -542.165419 2 1 iter: 8 12:12:05 -5.76 -3.79 -542.165775 2 1 iter: 9 12:13:00 -5.78 -4.11 -542.165749 2 1 iter: 10 12:13:55 -6.04 -4.23 -542.165729 2 1 iter: 11 12:14:51 -6.12 -4.14 -542.165965 2 1 iter: 12 12:15:46 -6.50 -4.24 -542.165790 2 1 iter: 13 12:16:41 -6.69 -4.44 -542.165616 2 1 iter: 14 12:17:36 -7.07 -4.37 -542.165844 2 1 iter: 15 12:18:31 -7.39 -4.45 -542.165789 2 1 iter: 16 12:19:27 -7.40 -4.73 -542.165724 2 1 Converged after 16 iterations. Dipole moment: (-60.141666, -47.486042, -0.785461) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.497544 Potential: -593.698472 External: +0.000000 XC: -399.635270 Entropy (-ST): -1.599782 Local: +25.470364 -------------------------- Free energy: -542.965615 Extrapolated: -542.165724 Dipole-layer corrected work functions: 5.686488, 8.069509 eV Fermi level: -6.87800 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97233 0.47984 0 338 -6.91620 0.39625 0 339 -6.82973 0.25441 0 340 -6.82619 0.24887 1 337 -6.98516 0.49660 1 338 -6.93521 0.42617 1 339 -6.88596 0.34660 1 340 -6.84638 0.28107 No gap Forces in eV/Ang: 0 O 0.00002 -0.00356 -0.30694 1 O -0.00008 0.00245 0.46374 2 O -0.45848 -0.00519 -0.66223 3 O 0.45849 -0.00519 -0.66223 4 O -0.00025 0.00368 -0.01063 5 O -0.00075 -0.01404 0.17355 6 O 0.00382 0.02998 -0.07885 7 O -0.00380 0.02993 -0.07883 8 O 0.00169 0.02001 0.04312 9 O 0.00088 0.01870 0.01905 10 O 0.00938 -0.00145 -0.00335 11 O -0.00854 -0.00286 -0.00275 12 O -0.00034 0.00897 -0.00373 13 O 0.00438 0.02469 0.03149 14 O -0.00002 -0.00344 -0.35764 15 O 0.00001 0.00091 0.52064 16 O -0.44968 -0.00025 -0.64882 17 O 0.44969 -0.00026 -0.64882 18 O 0.00022 0.01258 -0.02268 19 O -0.00067 -0.04749 0.50303 20 O -0.04138 -0.00523 -0.04085 21 O 0.04140 -0.00520 -0.04089 22 O -0.00029 -0.00294 0.00137 23 O -0.00015 0.00036 -0.00166 24 O -0.00369 0.01391 -0.00289 25 O 0.00432 0.01339 -0.00470 26 O -0.00008 0.01030 -0.00043 27 O 0.00773 -0.01949 -0.00641 28 O -0.01002 -0.01949 -0.01183 29 O -0.00002 -0.00205 -0.35735 30 O -0.00001 0.00230 0.52173 31 O -0.45861 0.00524 -0.66238 32 O 0.45861 0.00524 -0.66238 33 O -0.00005 0.00162 -0.01265 34 O -0.00051 0.00464 0.51893 35 O 0.00224 -0.03756 -0.07667 36 O -0.00221 -0.03752 -0.07660 37 O 0.00119 0.02644 0.02221 38 O -0.00012 0.00224 -0.00954 39 O 0.00260 0.00284 0.00376 40 O -0.00258 0.00199 0.00422 41 O -0.00068 -0.03028 -0.01580 42 O 0.01714 -0.01467 0.04175 43 O -0.01786 -0.01494 0.04003 44 O -0.00002 0.00112 1.48372 45 O -0.00001 -0.01291 1.41255 46 O -0.00001 0.01500 1.41315 47 Ru -0.00002 0.00002 1.63293 48 Ru 0.00002 0.08001 -2.41888 49 Ru 0.00025 -0.00844 -0.05132 50 Ru 0.00019 0.09645 -0.32281 51 Ru 0.00076 0.02336 -0.00804 52 Ru 0.00078 0.00913 0.00734 53 Ru 0.00020 -0.00601 -0.03912 54 Ru 0.00061 -0.00475 0.00840 55 Ru -0.00002 -0.00982 1.64326 56 Ru -0.00000 -0.00124 -2.38146 57 Ru -0.00010 -0.10495 0.28867 58 Ru 0.00017 0.00379 -0.24864 59 Ru 0.00009 0.01243 -0.00078 60 Ru 0.00001 0.00674 0.02259 61 Ru -0.00001 0.00954 1.64327 62 Ru 0.00003 -0.08031 -2.41976 63 Ru -0.00002 0.08297 0.28942 64 Ru 0.00014 -0.08498 -0.32117 65 Ru 0.00014 0.00350 0.00824 66 Ru 0.00025 0.00043 0.01782 67 Ru 0.00051 0.00756 0.01036 68 O -0.00205 -0.04644 -0.00892 69 O -0.00311 0.02423 0.02632 70 Ti -0.00009 0.02676 -0.01389 71 Ti -0.00051 -0.04015 0.01952 72 Ti -0.00188 -0.00222 -0.01488 73 O -0.00400 -0.01009 0.01527 74 O 0.00641 0.01284 0.00699 Writing to Ti-BCD-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.054 4.053 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 493.870 493.870 0.9% | Hamiltonian: 19.202 0.005 0.0% | Atomic: 2.460 0.030 0.0% | XC Correction: 2.430 2.430 0.0% | Calculate atomic Hamiltonians: 0.313 0.313 0.0% | Communicate: 8.095 8.095 0.0% | Hartree integrate/restrict: 0.155 0.155 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.153 1.923 0.0% | Communicate bwd 0: 0.568 0.568 0.0% | Communicate bwd 1: 0.636 0.636 0.0% | Communicate fwd 0: 0.571 0.571 0.0% | Communicate fwd 1: 0.690 0.690 0.0% | fft: 0.345 0.345 0.0% | fft2: 0.419 0.419 0.0% | XC 3D grid: 3.000 3.000 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 52.026 4.390 0.0% | LCAO eigensolver: 24.319 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.091 7.091 0.0% | Orbital Layouts: 17.131 17.131 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.075 0.075 0.0% | LCAO to grid: 19.812 19.812 0.0% | Set positions (LCAO WFS): 3.505 2.795 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.387 0.387 0.0% | mktci: 0.317 0.317 0.0% | Redistribute: 0.047 0.047 0.0% | SCF-cycle: 50674.580 2.323 0.0% | Davidson: 49856.250 8832.456 16.7% |------| Apply hamiltonian: 1250.674 1250.674 2.4% || Subspace diag: 7144.270 0.554 0.0% | calc_h_matrix: 2931.711 1903.550 3.6% || Apply hamiltonian: 1028.161 1028.161 1.9% || diagonalize: 410.028 410.028 0.8% | rotate_psi: 3801.978 3801.978 7.2% |--| calc. matrices: 20270.803 13842.258 26.2% |---------| Apply hamiltonian: 6428.545 6428.545 12.2% |----| diagonalize: 4771.077 4771.077 9.0% |---| rotate_psi: 7586.969 7586.969 14.4% |-----| Density: 111.097 0.029 0.0% | Atomic density matrices: 11.684 11.684 0.0% | Mix: 4.454 4.454 0.0% | Multipole moments: 1.255 1.255 0.0% | Pseudo density: 93.675 93.655 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 511.108 0.143 0.0% | Atomic: 65.026 0.818 0.0% | XC Correction: 64.208 64.208 0.1% | Calculate atomic Hamiltonians: 8.241 8.241 0.0% | Communicate: 215.328 215.328 0.4% | Hartree integrate/restrict: 4.206 4.206 0.0% | Poisson: 137.658 51.452 0.1% | Communicate bwd 0: 15.176 15.176 0.0% | Communicate bwd 1: 17.030 17.030 0.0% | Communicate fwd 0: 15.238 15.238 0.0% | Communicate fwd 1: 18.445 18.445 0.0% | fft: 9.214 9.214 0.0% | fft2: 11.103 11.103 0.0% | XC 3D grid: 79.986 79.986 0.2% | vbar: 0.520 0.520 0.0% | Orthonormalize: 193.803 0.039 0.0% | calc_s_matrix: 34.377 34.377 0.1% | inverse-cholesky: 87.763 87.763 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 71.618 71.618 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1600.426 1600.426 3.0% || ------------------------------------------------------------------- Total: 52844.205 100.0% Memory usage: 509.10 MiB Date: Tue Jan 11 12:19:41 2022